Version2.5 2022-11-16T16:24:45Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 07-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C=C1NC(=N)NC(=N)C(=C)C=C1 RHF 6-31G(d) (6D,7F) C=C1NC(=N)NC(=N)C(=C)C=C1 C1[X(C8H10N4)] 60 C1 200 C=C1NC(=N)NC(=N)C(=C)C=C1 N=C1NC(=C)C=CC(=C)C(=N)N1 C=C1NC(=N)NC(=N)C(=C)C=C1 InChIKey=CFWGKGQDWIIFKZ-UHFFFAOYSA-N InChI=1S/C8H10N4/c1-5-3-4-6(2)11-8(10)12-7(5)9/h3-4H,1-2H2,(H4,9,10,11,12) InChI=1/C8H10N4/c1-5-3-4-6(2)11-8(10)12-7(5)9/h3-4H,1-2H2,(H4,9,10,11,12)/f/h9-12H C=C1NC(=N)NC(=N)C(=C)C=C1 C01[X(C8H10N4)] 60 C1 200 C=C1NC(=N)NC(=N)C(=C)C=C1 C[C@@H]1CC[C@@H](C)[C@H](N[C@H](N1)N)N C[C@@H]1CC[C@@H](C)[C@@H](N)N[C@@H](N)N1 InChIKey=OGDGNZSUYVUKCB-NGJRWZKOSA-N InChI=1S/C8H20N4/c1-5-3-4-6(2)11-8(10)12-7(5)9/h5-8,11-12H,3-4,9-10H2,1-2H3/t5-,6-,7+,8+/m1/s1 InChI=1/C8H20N4/c1-5-3-4-6(2)11-8(10)12-7(5)9/h5-8,11-12H,3-4,9-10H2,1-2H3/t5-,6-,7+,8+/m1/s1 5.258101686580D+02 -2.602773686543D+03 686.7475976467 -526.4701501 1-A 1797.8142 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| -15.59347 -15.58212 -15.53962 -15.53383 -11.34726 -11.32833 -11.28791 -11.25559 -11.25357 -11.24722 -11.24071 -11.23472 -1.33491 -1.25943 -1.19340 -1.15353 -1.11001 -1.05749 -1.00605 -0.88209 -0.85294 -0.82483 -0.78735 -0.73270 -0.72322 -0.69930 -0.68080 -0.65479 -0.64230 -0.62758 -0.59333 -0.58693 -0.54514 -0.53835 -0.50713 -0.49691 -0.44742 -0.44372 -0.42847 -0.42785 -0.37192 -0.35937 -0.32236 |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| 0.09443 0.15496 0.18160 0.21217 0.23311 0.24204 0.26002 0.27163 0.27944 0.28757 0.29990 0.31404 0.31757 0.33298 0.36439 0.41435 0.44277 0.46383 0.47687 0.51198 0.51528 0.53965 0.55864 0.59202 0.61519 0.62607 0.66131 0.70975 0.71156 0.73534 0.75369 0.78286 0.78872 0.80391 0.80919 0.82368 0.83380 0.83497 0.84519 0.88764 0.89366 0.90171 0.91379 0.92497 0.95651 0.97948 0.98354 1.00465 1.03125 1.03816 1.05106 1.05511 1.09120 1.11149 1.11458 1.12112 1.13550 1.15538 1.15715 1.17449 1.18285 1.19140 1.20620 1.21149 1.22921 1.23595 1.24715 1.26313 1.29468 1.30460 1.30901 1.34178 1.37461 1.37743 1.41358 1.43573 1.47773 1.50463 1.53186 1.57905 1.60669 1.63790 1.68224 1.69853 1.73081 1.79447 1.82471 1.84979 1.86363 1.90590 1.90729 1.95117 1.96025 1.97795 2.00367 2.02067 2.03848 2.05222 2.09351 2.12217 2.13897 2.17944 2.21508 2.23900 2.26208 2.26967 2.28147 2.31350 2.32804 2.37115 2.40170 2.44268 2.45310 2.49273 2.52779 2.54575 2.57530 2.62513 2.64690 2.66157 2.69255 2.73112 2.74570 2.77289 2.83054 2.84115 2.86537 2.88596 2.89416 2.91702 2.94400 2.97862 3.01072 3.05209 3.08073 3.09481 3.15896 3.22573 3.22873 3.30278 3.38587 3.39804 3.46624 3.52544 3.60799 4.31340 4.35053 4.45354 4.49925 4.54713 4.55791 4.59360 4.64759 4.71658 4.84142 4.92518 5.07038

11.34134 -1.6827 -0.9319 -0.5839 2.0102 |XX|YY|ZZ|XY|XZ|YZ| -68.1769 -68.7379 -73.7439 3.8796 7.2426 -8.6521

|XX|YY|ZZ|XY|XZ|YZ| 2.0426 1.4816 -3.5243 3.8796 7.2426 -8.6521

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