Version2.5 2023-01-02T10:41:23Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 29-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1N=C(NC1=C)C1=CCC=C1 RHF 6-31G(d) (6D,7F) CC1N=C(NC1=C)C1=CCC=C1 C1[X(C10H12N2)] 66 C1 204 CC1N=C(NC1=C)C1=CCC=C1 C=C1NC(=NC1C)C1=CCC=C1 CC1N=C(NC1=C)C2=CCC=C2 InChIKey=NYZHNOUSTBWKRO-UHFFFAOYSA-N InChI=1S/C10H12N2/c1-7-8(2)12-10(11-7)9-5-3-4-6-9/h3,5-6,8H,1,4H2,2H3,(H,11,12) InChI=1/C10H12N2/c1-7-8(2)12-10(11-7)9-5-3-4-6-9/h3,5-6,8H,1,4H2,2H3,(H,11,12)/f/h11H CC1N=C(NC1=C)C1=CCC=C1 C01[X(C10H12N2)] 66 C1 204 CC1N=C(NC1=C)C1=CCC=C1 C[C@@H]1N[C@H](N[C@@H]1C)C1CCCC1 C[C@@H]1N[C@H](N[C@@H]1C)C2CCCC2 InChIKey=HCLFQNKQKKREAE-MBTKJCJQSA-N InChI=1S/C10H20N2/c1-7-8(2)12-10(11-7)9-5-3-4-6-9/h7-12H,3-6H2,1-2H3/t7-,8+,10+ InChI=1/C10H20N2/c1-7-8(2)12-10(11-7)9-5-3-4-6-9/h7-12H,3-6H2,1-2H3/t7-,8+,10+ 4.940936688427D+02 -2.467686532032D+03 657.2757162161 -494.5125329 1-A 2476.0785 43 161 204 |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| -15.58661 -15.52673 -11.30977 -11.27027 -11.25389 -11.24034 -11.23769 -11.23701 -11.23586 -11.23218 -11.20848 -11.19957 -1.32344 -1.17054 -1.16266 -1.06602 -0.98743 -0.97329 -0.96895 -0.87381 -0.80885 -0.78211 -0.75352 -0.72840 -0.71363 -0.65052 -0.64043 -0.60487 -0.60279 -0.58680 -0.56215 -0.54999 -0.53730 -0.52712 -0.51532 -0.51014 -0.50564 -0.48127 -0.44499 -0.41085 -0.39422 -0.31709 -0.29925 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10959 0.17970 0.20767 0.23702 0.25704 0.26755 0.28902 0.29877 0.30387 0.31193 0.31864 0.31962 0.32266 0.32979 0.33719 0.35277 0.37975 0.39266 0.40718 0.42851 0.46790 0.47073 0.49844 0.51180 0.53174 0.57338 0.61680 0.63424 0.67869 0.70574 0.74908 0.75047 0.75993 0.77723 0.78935 0.78980 0.80971 0.83231 0.83859 0.84581 0.86661 0.87308 0.88592 0.89087 0.90857 0.92136 0.92708 0.94046 0.96962 0.97825 0.97967 1.00423 1.01590 1.03517 1.06504 1.08002 1.09972 1.10996 1.13028 1.13623 1.13735 1.14287 1.14870 1.16250 1.18262 1.19518 1.19686 1.20447 1.22065 1.22659 1.23995 1.26275 1.27939 1.30228 1.33337 1.35812 1.38332 1.41629 1.46361 1.46931 1.50573 1.51818 1.55656 1.63233 1.64881 1.65391 1.67188 1.70719 1.71307 1.72115 1.75459 1.79884 1.80637 1.86164 1.90104 1.95826 2.00108 2.03789 2.04189 2.07048 2.08018 2.13457 2.16120 2.17907 2.23871 2.25593 2.26381 2.27951 2.29300 2.30879 2.34443 2.36270 2.37653 2.39193 2.41483 2.48135 2.49042 2.51147 2.53042 2.55030 2.56833 2.58513 2.58873 2.61869 2.67852 2.71007 2.71793 2.72067 2.73025 2.79132 2.83326 2.84045 2.86657 2.89378 2.93043 2.98893 2.99979 3.01096 3.07771 3.08472 3.13083 3.15649 3.19549 3.28271 3.29815 3.35118 3.43099 3.61613 3.66224 4.49325 4.51941 4.55587 4.57848 4.59387 4.61450 4.67615 4.73055 4.86568 4.91612 5.04795 5.08413

11.12501 1.7302 1.3014 -1.2843 2.5172 |XX|YY|ZZ|XY|XZ|YZ| -62.3854 -69.5023 -74.6054 -0.0308 -1.0724 -0.4295

|XX|YY|ZZ|XY|XZ|YZ| 6.4456 -0.6713 -5.7744 -0.0308 -1.0724 -0.4295

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 25.4104 10.8284 -0.1626 8.2698 -11.4954 0.8335 -0.8177 -2.0752 -7.1653 4.2935

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21.040994 10 6 7 8 2

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