Version2.5 2022-11-16T19:00:27Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 08-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1NC(=N)N(C=N)C(C=C)=C1 RHF 6-31G(d) (6D,7F) CC1NC(=N)N(C=N)C(C=C)=C1 C1[X(C8H12N4)] 66 C1 204 CC1NC(=N)N(C=N)C(C=C)=C1 CC1NC(=N)N(C(=C1)C=C)C=N CC1NC(=N)N(C=N)C(=C1)C=C InChIKey=KKGRMXRTROCJDZ-UHFFFAOYSA-N InChI=1S/C8H12N4/c1-3-7-4-6(2)11-8(10)12(7)5-9/h3-6,9H,1H2,2H3,(H2,10,11) InChI=1/C8H12N4/c1-3-7-4-6(2)11-8(10)12(7)5-9/h3-6,9H,1H2,2H3,(H2,10,11)/f/h10-11H CC1NC(=N)N(C=N)C(C=C)=C1 C01[X(C8H12N4)] 66 C1 204 CC1NC(=N)N(C=N)C(C=C)=C1 CC[C@H]1C[C@@H](C)N[C@H](N1CN)N CC[C@H]1C[C@@H](C)N[C@@H](N)N1CN InChIKey=LRPSTHHCTMTEBZ-GJMOJQLCSA-N InChI=1S/C8H20N4/c1-3-7-4-6(2)11-8(10)12(7)5-9/h6-8,11H,3-5,9-10H2,1-2H3/t6-,7+,8-/m1/s1 InChI=1/C8H20N4/c1-3-7-4-6(2)11-8(10)12(7)5-9/h6-8,11H,3-5,9-10H2,1-2H3/t6-,7+,8-/m1/s1 5.270130385235D+02 -2.635218656248D+03 701.6210172731 -527.654386 1-A 2100.2953 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| -15.59549 -15.57511 -15.52567 -15.50264 -11.33828 -11.30757 -11.28732 -11.28251 -11.25070 -11.24201 -11.23325 -11.23211 -1.33260 -1.24381 -1.17950 -1.17090 -1.08550 -1.04536 -0.99504 -0.89648 -0.87834 -0.81841 -0.78484 -0.74030 -0.69967 -0.68827 -0.67973 -0.65023 -0.64202 -0.61908 -0.61714 -0.56630 -0.55741 -0.55412 -0.54872 -0.53131 -0.49831 -0.47936 -0.43909 -0.42184 -0.40326 -0.37835 -0.34080 -0.31383 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12454 0.19104 0.21228 0.22493 0.25204 0.25539 0.25612 0.26903 0.27960 0.29344 0.29772 0.30850 0.32300 0.32941 0.33699 0.34447 0.39645 0.39977 0.42315 0.45859 0.48019 0.49468 0.51789 0.54254 0.55674 0.58706 0.63046 0.67763 0.71860 0.72626 0.73531 0.74202 0.75840 0.76827 0.79099 0.80643 0.80850 0.81656 0.83514 0.84585 0.87138 0.88397 0.89753 0.90775 0.92913 0.94631 0.95638 0.99865 1.00449 1.03807 1.04119 1.06138 1.06725 1.07967 1.09045 1.11212 1.12490 1.14218 1.14839 1.15070 1.15887 1.16466 1.18307 1.18859 1.20419 1.21317 1.21516 1.23471 1.24254 1.25226 1.27513 1.27908 1.30232 1.31905 1.35838 1.38288 1.39880 1.42734 1.45977 1.50379 1.51853 1.55034 1.60375 1.63359 1.66418 1.67914 1.73088 1.76596 1.77881 1.81179 1.82559 1.87755 1.88554 1.93369 1.95467 1.96791 2.02314 2.03107 2.06668 2.08507 2.11367 2.13861 2.15491 2.16476 2.20399 2.20986 2.23695 2.25371 2.27459 2.30585 2.32434 2.36025 2.39103 2.40274 2.44717 2.49076 2.51648 2.54164 2.55711 2.57248 2.60071 2.62702 2.64845 2.68227 2.69547 2.72553 2.77484 2.79849 2.82516 2.83626 2.85633 2.88809 2.90901 2.93489 2.96148 2.98268 3.00635 3.04819 3.10019 3.12555 3.14610 3.18043 3.23409 3.30643 3.37912 3.41687 3.60118 3.71143 4.24329 4.33715 4.47073 4.55166 4.56739 4.61795 4.65717 4.67841 4.72387 4.82724 4.92403 5.07230

11.92856 -1.6373 -4.6384 -0.7420 4.9745 |XX|YY|ZZ|XY|XZ|YZ| -56.1873 -78.4901 -74.6645 -7.3956 -2.1574 0.0602

|XX|YY|ZZ|XY|XZ|YZ| 13.5933 -8.7095 -4.8838 -7.3956 -2.1574 0.0602

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 9.1604 -32.7742 -3.8955 -15.2065 10.4147 -2.5730 0.0247 -3.4678 -3.3714 -12.4403

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23.350307 6 6 7 4 2

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