Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 Entering Gaussian System, Link 0=g94 Initial command: /usr/g94/l1.exe /work/gaussian/aline/g94-12630.inp -scrdir=/work/gaussian/aline/ Entering Link 1 = /usr/g94/l1.exe PID= 14282. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ********************************************** Gaussian 94: IBM-RS6000-G94RevB.3 30-May-1995 6-Apr-1900 ********************************************** %chk=benza ----------------------------------------- #n RHF/6-31G** pop=CHELPG density=current ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=4/2; 6/7=2,8=2,9=2,10=2,15=8,19=1,20=3,22=-1,28=1/1,2; 99/5=1,9=1/99; -------------------------------------- nitrofenilhidrazina, Calculo de cargas -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H N 1 r2 H 2 r3 1 a3 N 2 r4 1 a4 3 d4 0 C 4 r5 2 a5 1 d5 0 H 4 r6 2 a6 1 d6 0 C 5 r7 4 a7 2 d7 0 C 5 r8 4 a8 2 d8 0 C 5 r9 4 a9 2 d9 0 C 9 r10 5 a10 4 d10 0 C 8 r11 5 a11 4 d11 0 H 8 r12 5 a12 4 d12 0 H 9 r13 5 a13 4 d13 0 H 10 r14 9 a14 5 d14 0 H 11 r15 8 a15 5 d15 0 N 7 r16 5 a16 4 d16 0 O 16 r17 7 a17 5 d17 0 O 16 r18 7 a18 5 d18 0 Variables: r2 1.0145 r3 1.0137 a3 107.05 r4 1.3622 a4 112.3 d4 118.39 r5 1.416 a5 122.44 d5 328.4 r6 1.0109 a6 109.04 d6 102.16 r7 2.8083 a7 175.31 d7 227.97 r8 1.4174 a8 119.21 d8 158.17 r9 1.4141 a9 122.02 d9 333.29 r10 1.3879 a10 120.7 d10 185.39 r11 1.3853 a11 120.8 d11 174.57 r12 1.1016 a12 120.21 d12 355.18 r13 1.1006 a13 121.06 d13 4.35 r14 1.1045 a14 120.07 d14 179.75 r15 1.1044 a15 120.21 d15 180.35 r16 1.4811 a16 180.1 d16 175.08 r17 1.2026 a17 119.04 d17 113.05 r18 1.2028 a18 119.01 d18 293.1 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 H 2 2 N 1 1.014500( 1) 3 3 H 2 1.013700( 2) 1 107.050( 18) 4 4 N 2 1.362200( 3) 1 112.300( 19) 3 118.390( 34) 0 5 5 C 4 1.416000( 4) 2 122.440( 20) 1 328.400( 35) 0 6 6 H 4 1.010900( 5) 2 109.040( 21) 1 102.160( 36) 0 7 7 C 5 2.808300( 6) 4 175.310( 22) 2 227.970( 37) 0 8 8 C 5 1.417400( 7) 4 119.210( 23) 2 158.170( 38) 0 9 9 C 5 1.414100( 8) 4 122.020( 24) 2 333.290( 39) 0 10 10 C 9 1.387900( 9) 5 120.700( 25) 4 185.390( 40) 0 11 11 C 8 1.385300( 10) 5 120.800( 26) 4 174.570( 41) 0 12 12 H 8 1.101600( 11) 5 120.210( 27) 4 355.180( 42) 0 13 13 H 9 1.100600( 12) 5 121.060( 28) 4 4.350( 43) 0 14 14 H 10 1.104500( 13) 9 120.070( 29) 5 179.750( 44) 0 15 15 H 11 1.104400( 14) 8 120.210( 30) 5 180.350( 45) 0 16 16 N 7 1.481100( 15) 5 180.100( 31) 4 175.080( 46) 0 17 17 O 16 1.202600( 16) 7 119.040( 32) 5 113.050( 47) 0 18 18 O 16 1.202800( 17) 7 119.010( 33) 5 293.100( 48) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 7 .000000 .000000 1.014500 3 1 .969147 .000000 1.311723 4 7 -.599246 1.108744 1.531395 5 6 -.566153 2.364490 .877896 6 1 -1.529809 .865810 1.842768 7 6 -.439235 4.947476 -.216922 8 6 -1.553869 3.332338 1.188878 9 6 .480293 2.724159 -.002598 10 6 .545066 4.001350 -.541908 11 6 -1.489165 4.608839 .654634 12 1 -2.381839 3.080162 1.870343 13 1 1.272956 2.007245 -.265352 14 1 1.369325 4.272350 -1.225338 15 1 -2.260894 5.357099 .908090 16 7 -.371830 6.310716 -.791980 17 8 .530467 6.585651 -1.537981 18 8 -1.220907 7.110383 -.498162 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014500 .000000 3 H 1.630909 1.013700 .000000 4 N 1.983325 1.362200 1.933242 .000000 5 C 2.584965 2.435160 2.852397 1.416000 .000000 6 H 2.546711 1.943186 2.697484 1.010900 2.026242 7 C 4.971670 5.117309 5.366360 4.221147 2.808300 8 C 3.864249 3.680950 4.181528 2.443971 1.417400 9 C 2.766176 2.947238 3.063897 2.475501 1.414100 10 C 4.074501 4.327852 4.430191 3.738342 2.435151 11 C 4.887489 4.856800 5.264642 3.716360 2.436985 12 H 4.319576 3.986606 4.585691 2.679368 2.189487 13 H 2.391623 2.699532 2.570700 2.746041 2.194757 14 H 4.650750 5.014469 4.984957 4.635003 3.436509 15 H 5.885132 5.815623 6.268540 4.604140 3.439297 16 N 6.371077 6.574706 6.785935 5.701780 4.289399 17 O 6.783626 7.082892 7.189162 6.379172 4.985703 18 O 7.231620 7.371317 7.656995 6.365944 4.984550 6 7 8 9 10 6 H .000000 7 C 4.700178 .000000 8 C 2.551845 2.413990 .000000 9 C 3.301416 2.415493 2.434607 .000000 10 C 4.452347 1.403432 2.801557 1.387900 .000000 11 C 3.927286 1.405929 1.385300 2.804056 2.436976 12 H 2.372777 3.408408 1.101600 3.438960 3.903116 13 H 3.688162 3.402779 3.444067 1.100600 2.140738 14 H 5.424276 2.177979 3.906037 2.163877 1.104500 15 H 4.645405 2.179881 2.162957 3.908430 3.437144 16 N 6.158718 1.481100 3.767193 3.769963 2.497280 17 O 6.956348 2.317140 4.729086 4.155844 2.769655 18 O 6.676082 2.316954 4.150975 4.730605 3.575845 11 12 13 14 15 11 C .000000 12 H 2.147480 .000000 13 H 3.904353 4.366906 .000000 14 H 3.437802 5.007573 2.462023 .000000 15 H 1.104400 2.474874 5.008651 4.348182 .000000 16 N 2.497501 4.643767 4.637081 2.715577 2.714439 17 O 3.576906 5.690927 4.809644 2.480482 3.909513 18 O 2.767423 4.816665 5.684679 3.910565 2.476514 16 17 18 16 N .000000 17 O 1.202600 .000000 18 O 1.202800 2.103301 .000000 Interatomic angles: H1-N2-H3=107.05 H1-N2-N4=112.3 H3-N2-N4=108.0181 N2-N4-C5=122.44 N2-N4-H6=109.04 C5-N4-H6=112.1346 N4-C5-C7=175.31 N4-C5-C8=119.21 C7-C5-C8= 59.2681 N4-C5-C9=122.02 C7-C5-C9= 59.3279 C8-C5-C9=118.5948 C5-C9-C10=120.7 C5-C8-C11=120.8 C5-C8-H12=120.21 C11-C8-H12=118.9872 C5-C9-H13=121.06 C10-C9-H13=118.2321 C9-C10-H14=120.07 C8-C11-H15=120.21 C5-C7-N16=179.9 C7-N16-O17=119.04 C7-N16-O18=119.01 O17-N16-O18=121.95 Stoichiometry C6H7N3O2 Framework group C1[X(C6H7N3O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 3.603999 -1.084999 .970828 2 7 3.937865 -.535993 .185757 3 1 4.054607 -1.172974 -.594124 4 7 3.049508 .427311 -.186339 5 6 1.649548 .261917 -.052881 6 1 3.363157 1.320187 .169071 7 6 -1.146856 .008225 -.004743 8 6 .818858 1.409409 -.005560 9 6 1.040659 -1.014307 -.066485 10 6 -.341349 -1.140307 -.045404 11 6 -.560832 1.286089 .011835 12 1 1.265032 2.416520 .007846 13 1 1.646505 -1.932066 -.111092 14 1 -.806013 -2.142196 -.060482 15 1 -1.198923 2.186962 .042936 16 7 -2.621815 -.124520 .018287 17 8 -3.109262 -1.223837 .006244 18 8 -3.296667 .870691 .047570 ---------------------------------------------------------- Rotational constants (GHZ): 3.5792572 .5641372 .4896630 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,N- 14,O-16,O-16 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 200 basis functions 357 primitive gaussians 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.8409210111 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.224D-04 Projected INDO Guess. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. SCF Done: E(RHF) = -544.204271366 A.U. after 7 cycles Convg = .2155D-04 -V/T = 2.0028 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.59297 -20.59289 -15.85081 -15.62152 -15.60473 Alpha occ. eigenvalues -- -11.32256 -11.30319 -11.28570 -11.28444 -11.26488 Alpha occ. eigenvalues -- -11.26477 -1.61776 -1.39785 -1.33933 -1.19147 Alpha occ. eigenvalues -- -1.11117 -1.05101 -1.03513 -.93202 -.86024 Alpha occ. eigenvalues -- -.82078 -.77321 -.73772 -.72334 -.71938 Alpha occ. eigenvalues -- -.71248 -.68929 -.64453 -.62696 -.61587 Alpha occ. eigenvalues -- -.59608 -.54505 -.52217 -.48517 -.47574 Alpha occ. eigenvalues -- -.46335 -.44597 -.44193 -.37161 -.33031 Alpha virt. eigenvalues -- .06576 .11116 .17855 .20278 .22220 Alpha virt. eigenvalues -- .23408 .28234 .29280 .30255 .33674 Alpha virt. eigenvalues -- .34594 .36287 .39699 .41032 .45620 Alpha virt. eigenvalues -- .48119 .51846 .53407 .55572 .60069 Alpha virt. eigenvalues -- .69306 .70242 .70784 .72041 .76982 Alpha virt. eigenvalues -- .77393 .79443 .79991 .80247 .80278 Alpha virt. eigenvalues -- .80637 .85955 .87538 .88163 .90004 Alpha virt. eigenvalues -- .92872 .93782 .95319 .97043 1.00916 Alpha virt. eigenvalues -- 1.01780 1.02743 1.03995 1.05322 1.05857 Alpha virt. eigenvalues -- 1.06060 1.08277 1.11257 1.11988 1.12986 Alpha virt. eigenvalues -- 1.16283 1.17128 1.19127 1.20820 1.22693 Alpha virt. eigenvalues -- 1.23789 1.24390 1.27422 1.28641 1.29515 Alpha virt. eigenvalues -- 1.32678 1.38157 1.39119 1.43769 1.45144 Alpha virt. eigenvalues -- 1.47432 1.52013 1.53726 1.55960 1.60542 Alpha virt. eigenvalues -- 1.62363 1.63425 1.64598 1.66264 1.66825 Alpha virt. eigenvalues -- 1.69754 1.70646 1.77156 1.89887 1.96776 Alpha virt. eigenvalues -- 1.98367 1.98725 2.00126 2.05221 2.06800 Alpha virt. eigenvalues -- 2.07073 2.11184 2.12136 2.14804 2.17434 Alpha virt. eigenvalues -- 2.17833 2.19635 2.21014 2.23692 2.24104 Alpha virt. eigenvalues -- 2.25683 2.30101 2.33188 2.35168 2.38896 Alpha virt. eigenvalues -- 2.40257 2.42222 2.43552 2.50183 2.50845 Alpha virt. eigenvalues -- 2.51280 2.52043 2.59748 2.60581 2.62713 Alpha virt. eigenvalues -- 2.66386 2.67863 2.68434 2.70452 2.71300 Alpha virt. eigenvalues -- 2.72243 2.78010 2.80342 2.83392 2.84842 Alpha virt. eigenvalues -- 2.87454 2.88533 2.90860 2.91376 2.98107 Alpha virt. eigenvalues -- 3.00327 3.02526 3.03556 3.06018 3.07459 Alpha virt. eigenvalues -- 3.12439 3.14685 3.17017 3.22539 3.24306 Alpha virt. eigenvalues -- 3.30185 3.34724 3.40080 3.43840 3.47819 Alpha virt. eigenvalues -- 3.51708 3.55181 3.65201 3.66044 3.69559 Alpha virt. eigenvalues -- 3.75483 3.82885 3.89477 4.14220 4.15896 Alpha virt. eigenvalues -- 4.27663 4.33262 4.44428 4.51441 4.55256 Alpha virt. eigenvalues -- 4.57582 4.62169 4.82156 4.84811 5.21041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .450830 .371930 -.042203 -.061439 .003534 .000765 2 N .371930 6.653276 .375612 .202792 -.062765 -.052078 3 H -.042203 .375612 .430173 -.060046 -.001504 .004927 4 N -.061439 .202792 -.060046 6.889234 .285409 .383878 5 C .003534 -.062765 -.001504 .285409 4.624838 -.045867 6 H .000765 -.052078 .004927 .383878 -.045867 .397726 7 C -.000016 -.000009 .000000 .000135 -.025895 -.000008 8 C .000821 .003719 -.000190 -.057649 .526388 -.003057 9 C .002278 -.003651 .001865 -.057265 .528160 .004471 10 C -.000072 .000335 .000053 .002170 -.037047 -.000047 11 C -.000022 -.000056 .000002 .002166 -.035341 .000027 12 H .000025 .000006 -.000002 -.002105 -.033344 .003175 13 H .001323 .006049 .000826 -.003785 -.032021 .000093 14 H .000003 .000001 -.000001 -.000050 .001273 .000001 15 H .000000 .000001 .000000 -.000045 .001315 -.000003 16 N .000000 .000000 .000000 .000000 -.000077 .000000 17 O .000000 .000000 .000000 .000000 -.000004 .000000 18 O .000000 .000000 .000000 .000000 -.000005 .000000 7 8 9 10 11 12 1 H -.000016 .000821 .002278 -.000072 -.000022 .000025 2 N -.000009 .003719 -.003651 .000335 -.000056 .000006 3 H .000000 -.000190 .001865 .000053 .000002 -.000002 4 N .000135 -.057649 -.057265 .002170 .002166 -.002105 5 C -.025895 .526388 .528160 -.037047 -.035341 -.033344 6 H -.000008 -.003057 .004471 -.000047 .000027 .003175 7 C 4.918357 -.048067 -.048936 .537695 .528346 .001241 8 C -.048067 4.944687 -.033186 -.032416 .531887 .390409 9 C -.048936 -.033186 4.955288 .521067 -.032603 .002221 10 C .537695 -.032416 .521067 4.808817 -.043956 .000267 11 C .528346 .531887 -.032603 -.043956 4.808541 -.020462 12 H .001241 .390409 .002221 .000267 -.020462 .490869 13 H .001227 .002323 .387836 -.020502 .000225 -.000089 14 H -.018522 .000164 -.024051 .381851 .002297 .000007 15 H -.018883 -.023374 .000115 .002364 .381685 -.001682 16 N .252297 .001831 .001884 -.044635 -.044226 -.000049 17 O -.088606 -.000019 .000723 .005634 .003677 .000000 18 O -.088322 .000722 -.000018 .003703 .005533 .000000 13 14 15 16 17 18 1 H .001323 .000003 .000000 .000000 .000000 .000000 2 N .006049 .000001 .000001 .000000 .000000 .000000 3 H .000826 -.000001 .000000 .000000 .000000 .000000 4 N -.003785 -.000050 -.000045 .000000 .000000 .000000 5 C -.032021 .001273 .001315 -.000077 -.000004 -.000005 6 H .000093 .000001 -.000003 .000000 .000000 .000000 7 C .001227 -.018522 -.018883 .252297 -.088606 -.088322 8 C .002323 .000164 -.023374 .001831 -.000019 .000722 9 C .387836 -.024051 .000115 .001884 .000723 -.000018 10 C -.020502 .381851 .002364 -.044635 .005634 .003703 11 C .000225 .002297 .381685 -.044226 .003677 .005533 12 H -.000089 .000007 -.001682 -.000049 .000000 .000000 13 H .497225 -.001655 .000007 -.000050 .000000 .000000 14 H -.001655 .435101 -.000081 -.004576 .007957 .000061 15 H .000007 -.000081 .434113 -.004586 .000058 .007863 16 N -.000050 -.004576 -.004586 5.670447 .334540 .333877 17 O .000000 .007957 .000058 .334540 8.321018 -.113474 18 O .000000 .000061 .007863 .333877 -.113474 8.320616 Total atomic charges: 1 1 H .272244 2 N -.495162 3 H .290488 4 N -.523399 5 C .302954 6 H .305998 7 C .097967 8 C -.204995 9 C -.206198 10 C -.085280 11 C -.087718 12 H .169514 13 H .160970 14 H .220220 15 H .221134 16 N .503324 17 O -.471504 18 O -.470557 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 N .067570 3 H .000000 4 N -.217401 5 C .302954 6 H .000000 7 C .097967 8 C -.035481 9 C -.045228 10 C .134940 11 C .133416 12 H .000000 13 H .000000 14 H .000000 15 H .000000 16 N .503324 17 O -.471504 18 O -.470557 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 2126.9628 Charge= .0000 electrons Dipole moment (Debye): X= 5.4153 Y= -.1250 Z= .5413 Tot= 5.4437 Quadrupole moment (Debye-Ang): XX= -82.8705 YY= -55.5772 ZZ= -64.6489 XY= -3.6568 XZ= 1.4345 YZ= .8929 Octapole moment (Debye-Ang**2): XXX= 35.7387 YYY= 2.1732 ZZZ= 2.3207 XYY= 22.4700 XXY= -6.7987 XXZ= -.5770 XZZ= -5.6885 YZZ= -3.7683 YYZ= .9162 XYZ= 3.3060 Hexadecapole moment (Debye-Ang**3): XXXX= -2591.7661 YYYY= -374.4023 ZZZZ= -68.8312 XXXY= -41.5590 XXXZ= -15.7342 YYYX= -8.1824 YYYZ= 2.5057 ZZZX= 4.6841 ZZZY= -.4149 XXYY= -394.1379 XXZZ= -351.8272 YYZZ= -86.2710 XXYZ= 12.3574 YYXZ= 2.9967 ZZXY= -7.9036 N-N= 5.808409210111D+02 E-N=-2.436230899850D+03 KE= 5.426716916031D+02 Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= .300 Box extension= 2.800 NStep X,Y,Z= 45 35 25 Total possible points= 39375 Number of Points to Fit= 12011 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 3.603999 -1.084999 .970828 Atomic Center 2 is at 3.937865 -.535993 .185757 Atomic Center 3 is at 4.054607 -1.172974 -.594124 Atomic Center 4 is at 3.049508 .427311 -.186339 Atomic Center 5 is at 1.649548 .261917 -.052881 Atomic Center 6 is at 3.363157 1.320187 .169071 Atomic Center 7 is at -1.146856 .008225 -.004743 Atomic Center 8 is at .818858 1.409409 -.005560 Atomic Center 9 is at 1.040659 -1.014307 -.066485 Atomic Center 10 is at -.341349 -1.140307 -.045404 Atomic Center 11 is at -.560832 1.286089 .011835 Atomic Center 12 is at 1.265032 2.416520 .007846 Atomic Center 13 is at 1.646505 -1.932066 -.111092 Atomic Center 14 is at -.806013 -2.142196 -.060482 Atomic Center 15 is at -1.198923 2.186962 .042936 Atomic Center 16 is at -2.621815 -.124520 .018287 Atomic Center 17 is at -3.109262 -1.223837 .006244 Atomic Center 18 is at -3.296667 .870691 .047570 12011 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= .00400 RRMS= .18318: Charge= .00000 Dipole= 5.5567 -.1387 .5159 Tot= 5.5823 1 1 H .337910 2 N -.708674 3 H .370059 4 N -.520146 5 C .542653 6 H .394218 7 C -.140787 8 C -.423279 9 C -.309359 10 C -.022712 11 C .056976 12 H .153822 13 H .149462 14 H .142428 15 H .136885 16 N .778517 17 O -.464485 18 O -.473488 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -1.038003 2 Atom -18.296726 3 Atom -1.043622 4 Atom -18.275475 5 Atom -14.634695 6 Atom -1.028418 7 Atom -14.653406 8 Atom -14.692724 9 Atom -14.692644 10 Atom -14.674528 11 Atom -14.675830 12 Atom -1.073301 13 Atom -1.072761 14 Atom -1.068340 15 Atom -1.069293 16 Atom -18.049462 17 Atom -22.291325 18 Atom -22.291266 ----------------------------------------------------------------- 1\1\GINC-PINHO\SP\RHF\6-31G(d,p)\C6H7N3O2\ \06-Apr-1900\0\\#N RHF/6-31 G** POP=CHELPG DENSITY=CURRENT\\nitrofenilhidrazina, Calculo de cargas \\0,1\H\N,1,1.0145\H,2,1.0137,1,107.05\N,2,1.3622,1,112.3,3,118.39,0\C ,4,1.416,2,122.44,1,328.4,0\H,4,1.0109,2,109.04,1,102.16,0\C,5,2.8083, 4,175.31,2,227.97,0\C,5,1.4174,4,119.21,2,158.17,0\C,5,1.4141,4,122.02 ,2,333.29,0\C,9,1.3879,5,120.7,4,185.39,0\C,8,1.3853,5,120.8,4,174.57, 0\H,8,1.1016,5,120.21,4,355.18,0\H,9,1.1006,5,121.06,4,4.35,0\H,10,1.1 045,9,120.07,5,179.75,0\H,11,1.1044,8,120.21,5,180.35,0\N,7,1.4811,5,1 80.1,4,175.08,0\O,16,1.2026,7,119.04,5,113.05,0\O,16,1.2028,7,119.01,5 ,293.1,0\\Version=IBM-RS6000-G94RevB.3\HF=-544.2042714\RMSD=2.155e-05\ Dipole=-0.0387331,-2.0797822,0.5097426\PG=C01 [X(C6H7N3O2)]\\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 31 minutes 53.3 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 94 Thu Apr 6 16:43:06 EST 2000