Version2.5 2022-11-15T12:41:42Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 06-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=C(C=C)C=C(NNC=N)N1 RHF 6-31G(d) (6D,7F) CC1=C(C=C)C=C(NNC=N)N1 C1[X(C8H12N4)] 66 C1 204 CC1=C(C=C)C=C(NNC=N)N1 N=CNNc1cc(c([nH]1)C)C=C Cc1[nH]c(NNC=N)cc1C=C InChIKey=NJTFBJHPUGHGIO-UHFFFAOYSA-N InChI=1S/C8H12N4/c1-3-7-4-8(11-6(7)2)12-10-5-9/h3-5,11-12H,1H2,2H3,(H2,9,10) InChI=1/C8H12N4/c1-3-7-4-8(11-6(7)2)12-10-5-9/h3-5,11-12H,1H2,2H3,(H2,9,10)/f/h9-10H CC1=C(C=C)C=C(NNC=N)N1 C01[X(C8H12N4)] 66 C1 204 CC1=C(C=C)C=C(NNC=N)N1 NCNN[C@@H]1C[C@H]([C@H](N1)C)CC CC[C@@H]1C[C@@H](NNCN)N[C@@H]1C InChIKey=DKMFTXZMHJLCQB-BWZBUEFSSA-N InChI=1S/C8H20N4/c1-3-7-4-8(11-6(7)2)12-10-5-9/h6-8,10-12H,3-5,9H2,1-2H3/t6-,7-,8-/m1/s1 InChI=1/C8H20N4/c1-3-7-4-8(11-6(7)2)12-10-5-9/h6-8,10-12H,3-5,9H2,1-2H3/t6-,7-,8-/m1/s1 5.270045764274D+02 -2.570965586705D+03 669.3837387301 -527.6418055 1-A 2646.4240 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| -15.61420 -15.60371 -15.60318 -15.52854 -11.30580 -11.29237 -11.25709 -11.23323 -11.22544 -11.21379 -11.20584 -11.19942 -1.35272 -1.29737 -1.21048 -1.09331 -1.07541 -1.02030 -1.00697 -0.91438 -0.83584 -0.81569 -0.79333 -0.74719 -0.73526 -0.70642 -0.65508 -0.64487 -0.63526 -0.60873 -0.59772 -0.58418 -0.56777 -0.55546 -0.55132 -0.51677 -0.51112 -0.48462 -0.45908 -0.42127 -0.41085 -0.37022 -0.31748 -0.26597 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.15768 0.19787 0.21616 0.21795 0.24269 0.25316 0.25772 0.26664 0.28098 0.29054 0.30733 0.32159 0.33611 0.35405 0.37529 0.37928 0.39418 0.42472 0.43779 0.45932 0.49173 0.50840 0.53025 0.54697 0.57646 0.60876 0.65823 0.69716 0.72381 0.73801 0.74525 0.76093 0.78602 0.78976 0.80068 0.80598 0.81614 0.82857 0.84371 0.87116 0.88118 0.89395 0.90222 0.91065 0.93449 0.94760 0.96014 0.97026 0.97497 1.01865 1.03085 1.04348 1.05490 1.07827 1.08429 1.10669 1.11324 1.12872 1.14731 1.15933 1.17307 1.18237 1.19156 1.19699 1.20941 1.22032 1.23588 1.24549 1.25530 1.25903 1.27190 1.29567 1.32144 1.34524 1.36501 1.40232 1.45357 1.48020 1.51285 1.53419 1.55000 1.58062 1.58626 1.61471 1.62955 1.65796 1.71356 1.73009 1.74393 1.76138 1.78422 1.79920 1.80291 1.85171 1.91617 1.98119 1.99957 2.02759 2.07319 2.08003 2.13374 2.14390 2.16205 2.16578 2.18578 2.26625 2.28071 2.29093 2.30743 2.32017 2.36566 2.38290 2.42288 2.47481 2.48137 2.49442 2.51602 2.52874 2.57694 2.58630 2.61843 2.62374 2.65609 2.67124 2.68477 2.73809 2.74978 2.77939 2.80676 2.85200 2.87544 2.88785 2.92866 2.93916 2.98268 2.98522 3.05477 3.07685 3.09415 3.12338 3.13799 3.22735 3.25650 3.35955 3.43883 3.54867 3.58616 3.64796 4.20822 4.33066 4.47930 4.51997 4.57077 4.58669 4.62722 4.66252 4.70292 4.80781 4.94908 5.12539

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|XX|YY|ZZ|XY|XZ|YZ| -3.5609 4.8160 -1.2550 1.3893 3.7742 -1.5295

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45.0743 5.2599 91.1155 54.1713 4.2953 140.5256 1.4068 48.5820 9.7238 43.6433 106.8819 57.5779 6.2662 1.0114 2.8886 9.7831 107.8497 16.1370 7.8470 7.4668 19.8501 0.4471 54.1329 16.1356 25.3357 0.3327 17.9682 7.3118 19.3984 3.3692 15.3129 28.3349 6.1531 3.9997 33.7747 56.0475 129.4587 43.9820 305.6218 68.6278 36.3068 14.6770 26.3601 16.2009 16.8435 26.7352 5.8232 18.9787 2.8665 11.4584 86.1698 2.7030 2.4181 2.8947 1.0005 6.3448 5.3799 2.2077 2.7429 1.1318 0.5902 3.9676 2.0789 0.8838 5.4897 3.2478 1.9448 6.8184 2.7388 3.1457 3.3653 1.6434 13.4722 4.9253 3.6040 10.5301 2.6291 5.9995 3.7144 17.9423 2.5907 3.5120 2.3180 2.1235 2.3907 9.7577 1.1496 14.8171 1.1652 11.6602 10.1437 54.6756 3.2767 3.5060 16.6474 18.2005 97.7814 5.9087 17.6724 39.6417 11.5161 81.9206 20.9474 306.1306 38.5950 235.7489 129.9915 44.0238 55.6045 25.7470 132.7647 86.1701 31.2610 51.5461 160.5967 126.2332 84.1048 0.7492 0.6701 0.7498 0.7495 0.7358 0.7453 0.7361 0.7277 0.7313 0.7386 0.5524 0.6707 0.2851 0.0779 0.4095 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22.666205 5 6 7 4 1

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