Version2.5 2023-01-05T16:31:57Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 26-Dec-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)C2C3C4CC2C1C34 RHF 6-31G(d) (6D,7F) C=C1NC(=N)C2C3C4CC2C1C34 C1[X(C10H12N2)] 66 C1 204 C=C1NC(=N)C2C3C4CC2C1C34 C=C1NC(=N)C2C3C1C1C(C21)C3 C=C1NC(=N)C2C3CC4C(C24)C13 InChIKey=HPVOFPROGYPJEH-UHFFFAOYSA-N InChI=1S/C10H12N2/c1-3-6-4-2-5-7(6)8(5)9(4)10(11)12-3/h4-9H,1-2H2,(H2,11,12) InChI=1/C10H12N2/c1-3-6-4-2-5-7(6)8(5)9(4)10(11)12-3/h4-9H,1-2H2,(H2,11,12)/f/h11-12H C=C1NC(=N)C2C3C4CC2C1C34 C01[X(C10H12N2)] 66 C1 204 C=C1NC(=N)C2C3C4CC2C1C34 C[C@H]1N[C@@H](N)[C@@H]2[C@@H]3[C@H]1[C@@H]1[C@H]2[C@@H]1C3 C[C@H]1N[C@@H](N)[C@@H]2[C@H]3C[C@@H]4[C@H]([C@@H]13)[C@H]24 InChIKey=OLOMMEUGBLACKW-UGDOAIIHSA-N InChI=1S/C10H16N2/c1-3-6-4-2-5-7(6)8(5)9(4)10(11)12-3/h3-10,12H,2,11H2,1H3/t3-,4+,5-,6+,7-,8-,9-,10-/m1/s1 InChI=1/C10H16N2/c1-3-6-4-2-5-7(6)8(5)9(4)10(11)12-3/h3-10,12H,2,11H2,1H3/t3-,4+,5-,6+,7-,8-,9-,10-/m1/s1 4.941651812585D+02 -2.598682067840D+03 722.8425565726 -494.5208437 1-A 1636.6137 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| -15.59104 -15.51796 -11.31046 -11.28139 -11.24194 -11.23674 -11.23436 -11.23239 -11.23146 -11.23120 -11.22714 -11.20365 -1.29676 -1.22630 -1.17469 -1.04751 -1.03187 -0.98926 -0.96092 -0.83107 -0.81115 -0.76995 -0.76294 -0.74294 -0.72282 -0.68745 -0.65495 -0.61305 -0.60499 -0.59168 -0.57021 -0.55983 -0.54024 -0.51800 -0.50476 -0.49645 -0.47252 -0.45908 -0.42485 -0.41079 -0.39947 -0.38166 -0.30709 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.17974 0.22017 0.22529 0.24877 0.26579 0.27552 0.28620 0.29929 0.31258 0.31719 0.31926 0.32598 0.33098 0.34214 0.35587 0.35798 0.37286 0.38239 0.41541 0.44136 0.45061 0.45915 0.48752 0.49109 0.49847 0.51930 0.54684 0.59579 0.64490 0.71513 0.73000 0.74663 0.75798 0.77256 0.78133 0.81122 0.82267 0.83831 0.84884 0.87137 0.88458 0.89079 0.90378 0.91621 0.92717 0.93774 0.94130 0.95360 0.97390 1.00695 1.02681 1.04119 1.04760 1.06475 1.08439 1.09414 1.11104 1.11669 1.12581 1.13221 1.14009 1.14983 1.17126 1.17674 1.19300 1.20312 1.22244 1.23032 1.25359 1.26316 1.28122 1.34324 1.36258 1.37536 1.41468 1.45089 1.49485 1.49873 1.54480 1.57447 1.58838 1.60977 1.64018 1.66727 1.68574 1.70964 1.71698 1.76811 1.81342 1.85872 1.88233 1.92667 1.94746 1.99351 2.01965 2.05982 2.07004 2.08309 2.10426 2.12158 2.14410 2.15864 2.16515 2.19283 2.22793 2.25276 2.27806 2.28635 2.33592 2.38838 2.39431 2.40896 2.41533 2.43277 2.43999 2.46315 2.47311 2.51365 2.54166 2.55579 2.57060 2.61052 2.65676 2.68502 2.72871 2.73933 2.77791 2.81227 2.82294 2.86091 2.87636 2.90385 2.93536 2.94929 2.95930 2.98361 2.99901 3.04390 3.08501 3.12126 3.12747 3.17621 3.19445 3.22278 3.23932 3.25228 3.32116 3.52306 3.59430 4.35181 4.55496 4.60282 4.71522 4.73837 4.76282 4.81005 4.98617 5.04452 5.08064 5.16628 5.18417

13.24721 -0.4391 2.3159 0.2057 2.3662 |XX|YY|ZZ|XY|XZ|YZ| -62.8770 -81.2073 -71.0899 1.3402 0.8868 -0.7559

|XX|YY|ZZ|XY|XZ|YZ| 8.8477 -9.4826 0.6348 1.3402 0.8868 -0.7559

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21.782272 10 6 7 9 1

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