Version2.5 2022-11-17T01:39:58Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 10-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=NC(=N)NN1C1CC=CC1 RHF 6-31G(d) (6D,7F) CC1=NC(=N)NN1C1CC=CC1 C1[X(C8H12N4)] 66 C1 204 CC1=NC(=N)NN1C1CC=CC1 Cc1nc(=N)[nH]n1C1CC=CC1 CC1=NC(=N)NN1C2CC=CC2 InChIKey=OJZYQCYQLVOABX-UHFFFAOYSA-N InChI=1S/C8H12N4/c1-6-10-8(9)11-12(6)7-4-2-3-5-7/h2-3,7H,4-5H2,1H3,(H2,9,11) InChI=1/C8H12N4/c1-6-10-8(9)11-12(6)7-4-2-3-5-7/h2-3,7H,4-5H2,1H3,(H2,9,11)/f/h9,11H CC1=NC(=N)NN1C1CC=CC1 C01[X(C8H12N4)] 66 C1 204 CC1=NC(=N)NN1C1CC=CC1 N[C@H]1N[N@@]([C@H](N1)C)C1CCCC1 C[C@H]1N[C@@H](N)NN1C2CCCC2 InChIKey=OLKJRIJOOKCPQT-POYBYMJQSA-N InChI=1S/C8H18N4/c1-6-10-8(9)11-12(6)7-4-2-3-5-7/h6-8,10-11H,2-5,9H2,1H3/t6-,8+/m0/s1 InChI=1/C8H18N4/c1-6-10-8(9)11-12(6)7-4-2-3-5-7/h6-8,10-11H,2-5,9H2,1H3/t6-,8+/m0/s1 5.271372035674D+02 -2.654477536596D+03 711.4284047272 -527.6723206 1-A 2118.4100 44 160 204 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.62816 -15.60627 -15.55106 -15.50676 -11.33773 -11.32371 -11.28571 -11.25136 -11.23915 -11.23494 -11.23336 -11.23289 -1.40689 -1.23582 -1.19925 -1.15393 -1.09649 -1.01556 -0.97853 -0.96523 -0.82905 -0.81931 -0.78834 -0.74622 -0.71234 -0.70145 -0.67972 -0.64658 -0.61437 -0.60029 -0.58358 -0.57443 -0.56940 -0.56413 -0.54509 -0.51997 -0.51231 -0.50518 -0.46309 -0.44865 -0.43339 -0.41254 -0.35785 -0.32049 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.14397 0.17749 0.20514 0.22485 0.25920 0.26653 0.27744 0.28730 0.28900 0.30369 0.31180 0.31491 0.33013 0.33199 0.34675 0.36234 0.38321 0.38618 0.39851 0.44254 0.46709 0.46944 0.49206 0.49641 0.53841 0.58137 0.60305 0.70456 0.73139 0.73392 0.74351 0.74671 0.76493 0.77195 0.78779 0.79972 0.81151 0.82323 0.83569 0.84118 0.87257 0.90134 0.90522 0.91141 0.93642 0.94573 0.96133 0.98051 0.98502 1.00048 1.01439 1.04025 1.04649 1.06106 1.07757 1.09391 1.10551 1.11998 1.12553 1.12892 1.14231 1.14957 1.16053 1.16283 1.19094 1.19802 1.20822 1.22341 1.23769 1.24979 1.25290 1.26619 1.28954 1.29892 1.33181 1.34005 1.42608 1.43705 1.45439 1.50280 1.52853 1.56600 1.60022 1.62385 1.65705 1.68377 1.70510 1.74453 1.78094 1.83263 1.85841 1.88258 1.93135 1.98257 2.00140 2.02817 2.04239 2.07516 2.09979 2.10529 2.12032 2.15448 2.15901 2.18472 2.19923 2.23457 2.25451 2.27268 2.28427 2.31680 2.37038 2.40948 2.41601 2.42099 2.45381 2.47138 2.48821 2.53195 2.54677 2.57719 2.58791 2.65274 2.66755 2.68591 2.72874 2.73820 2.76396 2.77433 2.80449 2.83392 2.86219 2.88728 2.90317 2.93017 2.96759 2.99756 3.01611 3.03282 3.08463 3.12679 3.14809 3.21427 3.23277 3.25698 3.33986 3.41484 3.52978 3.58852 4.32186 4.41732 4.50385 4.56506 4.58031 4.61432 4.64613 4.72810 4.81543 4.87340 4.93436 5.07780

12.63850 3.9418 3.4802 -1.2969 5.4159 |XX|YY|ZZ|XY|XZ|YZ| -77.4950 -73.7134 -69.6085 -6.8668 1.3449 2.5112

|XX|YY|ZZ|XY|XZ|YZ| -3.8894 -0.1077 3.9971 -6.8668 1.3449 2.5112

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23.115525 10 6 7 7 3

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