Gaussian 16 12-Feb-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 12 12 31 31 127 (5D, 7F) def2SVP 30 C1[X(C2H5N3OS)] RB3LYP def2SVP SP # nmr=giao b3lyp def2svp 114.10589999999999 0 1 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:-1.7679,.475,-.4859;.4999,-.184,-.0424;-.6194,.727,-1.0082;-.5995,-.8665,.9539;-1.8728,-.2978,.5828;1.4877,1.1525,.6585;2.2083,.6927,1.3458;1.9988,1.6586,-.1702;.7992,1.8276,1.1804;-2.7206,.8619,-.864;1.5896,-1.0839,-.6435;2.4963,-.6187,-.5231; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/iochembd/NICS/noBQ/SDA/Rotated/O_SDA_Rotated.log # nmr=giao b3lyp def2svp 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,74=-5/1,2,3,8 4//1 5/5=2,38=5/2 8/6=1,10=90,11=11/1 10/13=100,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 Title 134 A 127 A 222 134 407.2664360082 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:-1.7679,.475,-.4859;.4999,-.184,-.0424;-.6194,.727,-1.0082;-.5995,-.8665,.9539;-1.8728,-.2978,.5828;1.4877,1.1525,.6585;2.2083,.6927,1.3458;1.9988,1.6586,-.1702;.7992,1.8276,1.1804;-2.7206,.8619,-.864;1.5896,-1.0839,-.6435;2.4963,-.6187,-.5231; 0.000000 2.402954 0.000000 1.286598 1.736604 0.000000 2.288642 1.633073 2.527729 0.000000 1.322968 2.456335 2.269872 1.443101 0.000000 3.516766 1.803694 2.720126 2.918861 3.660891 0.000000 4.383187 2.369372 3.679437 3.235400 4.268304 1.096804 0.000000 3.960887 2.378708 2.902623 3.793500 4.402714 1.097380 1.809745 0.000000 3.346062 2.373067 2.830903 3.043942 3.466154 1.096405 1.816830 1.814370 0.000000 1.095519 3.484331 2.110385 3.284971 2.038790 4.484648 5.404182 4.836171 4.183448 0.000000 3.705091 1.535713 2.879574 2.718597 3.756270 2.589844 2.737917 2.812958 3.525368 4.734094 0.000000 4.402448 2.098971 3.428465 3.439001 4.518317 2.356049 2.301153 2.357607 3.430271 5.433637 1.026216 0.000000 C2H5N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:-1.7517,.5427,-.4052;.5231,-.1666,-.095;-.6054,.9089,-.8603;-.5699,-1.0501,.7367;-1.8493,-.4326,.4833;1.493,1.0107,.8675;2.2178,.429,1.45;1.9996,1.6807,.1613;.7953,1.5575,1.5127;-2.7083,.9873,-.701;1.6248,-.9127,-.8618;2.5256,-.4713,-.6452; 4.4557310 2.0614529 1.9252294 16 -716.310289638 PT121.900S 2026-02-12T12:36:29.000 -89.04854 -19.23341 -14.36441 -14.35346 -14.31377 -10.31567 -10.23817 -8.12024 -6.08853 -6.08688 -6.08615 -1.14815 -0.99667 -0.91494 -0.84073 -0.76097 -0.65833 -0.64390 -0.54776 -0.52529 -0.49735 -0.47522 -0.46435 -0.45357 -0.43213 -0.35952 -0.33944 -0.31727 -0.29443 -0.27601 -0.24386 -0.02820 0.00472 0.01982 0.03916 0.05871 0.07218 0.09003 0.09755 0.11407 0.13541 0.16941 0.21360 0.28236 0.36996 0.37621 0.40969 0.44075 0.45725 0.48280 0.50236 0.55033 0.55456 0.60016 0.61322 0.61420 0.62136 0.63667 0.65978 0.67285 0.68786 0.71247 0.76546 0.77315 0.78196 0.79873 0.83029 0.83934 0.89486 0.90861 0.92901 0.96142 0.99377 1.01311 1.02764 1.04508 1.08798 1.10947 1.15136 1.21098 1.28199 1.31830 1.34622 1.40164 1.45519 1.46650 1.49371 1.54043 1.57336 1.63377 1.70248 1.73090 1.78145 1.83562 1.92147 1.93140 1.94323 1.99322 2.02811 2.04928 2.07575 2.13592 2.18862 2.24392 2.33133 2.36145 2.37503 2.39708 2.41409 2.43932 2.51962 2.58334 2.61729 2.63948 2.67055 2.70312 2.79453 2.83574 2.84696 2.86197 2.89127 2.96908 3.06565 3.16956 3.22028 3.39148 3.56539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C S N N O C H H H H N H 0.250986 0.510217 -0.329055 -0.242385 -0.197059 -0.042113 0.075434 0.078780 0.052667 0.065030 -0.335158 0.112656 -0.00000 0.8406 3.7148 1.1732 3.9853 -38.5626 -53.3069 -51.6726 0.3771 5.3146 1.7689 9.2848 -5.4595 -3.8253 0.3771 5.3146 1.7689 -0.6831 5.6237 6.1059 -3.4741 12.4093 -3.3180 -1.9637 2.5433 3.5531 -4.4379 -455.8541 -233.5565 -184.4422 -14.8821 13.9420 8.0247 1.9511 3.5336 2.1795 -125.0363 -117.6777 -72.7658 -8.9065 4.0154 3.6249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-LOCALHOST WILLIAM 2026-02-12T00:00:00.000 0 Title 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-716.3102896 RMSD=3.961e-09 Dipole=0.3496158,1.5207121,0.1538813 Quadrupole=6.9430804,-3.5096312,-3.4334492,0.9538904,3.8082882,1.3996947 PG=C01 [X(C2H5N3O1S1)] 0 -1.76792 0.47505 -0.48585 0 0.49993 -0.18401 -0.04236 0 -0.61944 0.72702 -1.00819 0 -0.59945 -0.86646 0.95391 0 -1.8728 -0.2978 0.58277 0 1.48769 1.15254 0.65855 0 2.20828 0.69268 1.34576 0 1.9988 1.65862 -0.17024 0 0.79921 1.82761 1.18045 0 -2.72057 0.86187 -0.86399 0 1.58955 -1.08387 -0.64352 0 2.49633 -0.61872 -0.52308