Version2.5 2022-04-09T03:03:13Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 21-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C1C2CN1C1=CNC(=C1)C=NN2 RHF 6-31G(d) (6D,7F) C1C2CN1C1=CNC(=C1)C=NN2 C1[X(C8H10N4)] 60 C1 200 C1C2CN1C1=CNC(=C1)C=NN2 N1=Cc2[nH]cc(c2)N2CC(N1)C2 C1C2CN1c3c[nH]c(C=NN2)c3 InChIKey=UGRKQWUUVRDPIE-UHFFFAOYSA-N InChI=1S/C8H10N4/c1-6-2-10-11-7-4-12(5-7)8(1)3-9-6/h1-3,7,9,11H,4-5H2 InChI=1/C8H10N4/c1-6-2-10-11-7-4-12(5-7)8(1)3-9-6/h1-3,7,9,11H,4-5H2 C1C2CN1C1=CNC(=C1)C=NN2 C01[X(C8H10N4)] 60 C1 200 C1C2CN1C1=CNC(=C1)C=NN2 N1C[C@@H]2NC[C@@H](C2)[N@]2C[C@@H](N1)C2 C1NNC2CN(C2)[C@H]3CN[C@@H]1C3 InChIKey=BZNFXRGZCSILIA-HTRCEHHLSA-N InChI=1S/C8H16N4/c1-6-2-10-11-7-4-12(5-7)8(1)3-9-6/h6-11H,1-5H2/t6-,8-/m1/s1 InChI=1/C8H16N4/c1-6-2-10-11-7-4-12(5-7)8(1)3-9-6/h6-11H,1-5H2/t6-,8-/m1/s1 5.257686932242D+02 -2.689287710270D+03 729.7764586549 -526.3059741 1-A 1511.7083 43 157 200 |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| -15.60803 -15.60240 -15.59464 -15.55676 -11.27952 -11.26865 -11.25400 -11.25395 -11.25134 -11.24416 -11.23602 -11.20251 -1.31445 -1.28840 -1.25570 -1.12204 -1.04952 -1.01790 -0.94181 -0.92203 -0.85017 -0.80792 -0.77109 -0.73390 -0.71346 -0.68710 -0.67028 -0.62249 -0.61301 -0.60786 -0.59077 -0.57610 -0.56066 -0.54087 -0.52285 -0.50077 -0.48800 -0.45740 -0.41019 -0.40014 -0.34467 -0.32236 -0.26703 |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|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| 0.14043 0.17264 0.20963 0.22888 0.23353 0.26780 0.27821 0.29155 0.30269 0.30760 0.31484 0.33829 0.34537 0.34883 0.37782 0.40311 0.43081 0.44169 0.45506 0.46524 0.48829 0.53341 0.54799 0.57048 0.60612 0.63902 0.68648 0.72473 0.74162 0.76615 0.77978 0.78218 0.80106 0.81406 0.82295 0.85176 0.85602 0.87281 0.87862 0.89326 0.90158 0.92476 0.92811 0.95148 0.96562 0.97837 0.99942 1.00974 1.02575 1.02910 1.05210 1.07913 1.10874 1.11213 1.12162 1.12839 1.13560 1.15467 1.16429 1.16756 1.18407 1.19378 1.20592 1.21991 1.23622 1.24442 1.25504 1.27042 1.29924 1.31173 1.32367 1.35521 1.37942 1.44202 1.45934 1.48128 1.52118 1.54991 1.61360 1.62848 1.66454 1.69816 1.72419 1.77112 1.78106 1.81077 1.83100 1.84752 1.89740 1.91597 1.93266 1.95580 1.97440 2.01069 2.03892 2.08918 2.13362 2.15855 2.18571 2.19536 2.24484 2.25828 2.28619 2.31044 2.32810 2.34649 2.38343 2.40915 2.43454 2.45070 2.46828 2.47674 2.50605 2.51440 2.53338 2.56927 2.61200 2.62707 2.63524 2.66918 2.68367 2.72314 2.75288 2.79015 2.79760 2.83391 2.86869 2.88142 2.90344 2.92399 2.96079 2.99935 3.03580 3.06199 3.06739 3.11033 3.16468 3.18597 3.24709 3.28315 3.34539 3.39709 3.45646 3.49664 3.65187 4.14385 4.40009 4.46356 4.61102 4.63018 4.73177 4.80546 4.81687 4.83880 5.02005 5.10242 5.16177

11.08746 0.1674 0.2231 -2.1917 2.2094 |XX|YY|ZZ|XY|XZ|YZ| -60.7256 -76.0795 -69.0129 -8.5693 -3.0913 3.2474

|XX|YY|ZZ|XY|XZ|YZ| 7.8804 -7.4735 -0.4069 -8.5693 -3.0913 3.2474

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 16.2614 1.2635 -4.9000 2.0037 7.6179 -15.4534 -4.8322 -0.7194 -13.7500 9.1326

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20.873430 12 6 7 8 4

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