Version2.5 2022-04-08T22:17:33Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 21-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C1C2CN1C1C=CC=CC3NC213 RHF 6-31G(d) (6D,7F) C1C2CN1C1C=CC=CC3NC213 C1[X(C10H12N2)] 66 C1 204 C1C2CN1C1C=CC=CC3NC213 C1=CC2N3CC(C42C(C=C1)N4)C3 C1C2CN1C3C=CC=CC4NC234 InChIKey=AJTMQDUSIQYQLO-UHFFFAOYSA-N InChI=1S/C10H12N2/c1-2-4-9-10(8(3-1)11-10)7-5-12(9)6-7/h1-4,7-9,11H,5-6H2 InChI=1/C10H12N2/c1-2-4-9-10(8(3-1)11-10)7-5-12(9)6-7/h1-4,7-9,11H,5-6H2 C1C2CN1C1C=CC=CC3NC213 C01[X(C10H12N2)] 66 C1 204 C1C2CN1C1C=CC=CC3NC213 C1CC[C@H]2[C@@]3([C@H](C1)[N@@]1C[C@H]3C1)N2 C1CC[C@@H]2N3CC(C3)[C@@]24N[C@H]4C1 InChIKey=VPHMHIADFLBKLY-GUBZILKMSA-N InChI=1S/C10H16N2/c1-2-4-9-10(8(3-1)11-10)7-5-12(9)6-7/h7-9,11H,1-6H2/t8-,9-,10-/m0/s1 InChI=1/C10H16N2/c1-2-4-9-10(8(3-1)11-10)7-5-12(9)6-7/h7-9,11H,1-6H2/t8-,9-,10-/m0/s1 4.941155944684D+02 -2.583412290119D+03 715.1985894781 -494.4177438 1-A 1671.6532 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| -15.55558 -15.55316 -11.26421 -11.26340 -11.26049 -11.24953 -11.24932 -11.23964 -11.23646 -11.23430 -11.23273 -11.23256 -1.30801 -1.26175 -1.10313 -1.04265 -0.99071 -0.95649 -0.92568 -0.89206 -0.84201 -0.77151 -0.74431 -0.73060 -0.68651 -0.66148 -0.65271 -0.62555 -0.60475 -0.58269 -0.56856 -0.56104 -0.53001 -0.51200 -0.50031 -0.48044 -0.46799 -0.46353 -0.44445 -0.41866 -0.38233 -0.36380 -0.32087 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11911 0.22293 0.23564 0.25892 0.27134 0.27718 0.28265 0.28677 0.30112 0.31210 0.31565 0.32262 0.34358 0.34559 0.35045 0.36286 0.37730 0.38884 0.40640 0.40906 0.43312 0.47049 0.47589 0.48839 0.53268 0.54722 0.56820 0.60173 0.69507 0.71023 0.75123 0.75274 0.76929 0.78009 0.78537 0.79948 0.80893 0.82326 0.83565 0.84755 0.87622 0.88947 0.89607 0.90081 0.91437 0.92513 0.93291 0.95694 0.97427 0.98892 1.02331 1.03063 1.04588 1.06370 1.06984 1.11228 1.11863 1.12461 1.12941 1.13816 1.14767 1.15664 1.16680 1.17086 1.17268 1.19097 1.20580 1.21602 1.22481 1.22995 1.25402 1.26182 1.28819 1.29851 1.30682 1.34615 1.38538 1.42668 1.45152 1.47099 1.53643 1.58123 1.61570 1.64693 1.65149 1.73021 1.75266 1.76439 1.78551 1.85645 1.87119 1.87631 1.92371 1.97417 2.00813 2.01398 2.04419 2.06647 2.07421 2.10473 2.15899 2.19698 2.20862 2.21418 2.24324 2.27889 2.30903 2.32135 2.33128 2.34295 2.35889 2.37332 2.41753 2.44631 2.46069 2.47712 2.49024 2.51774 2.53480 2.55091 2.57790 2.62002 2.65732 2.66637 2.67823 2.72917 2.75965 2.77650 2.79561 2.82533 2.83971 2.87161 2.88732 2.89888 2.93771 2.94449 2.98143 2.99989 3.05688 3.07534 3.12367 3.13835 3.15963 3.22542 3.25730 3.32385 3.38963 3.43140 3.64530 4.32419 4.50811 4.64164 4.66567 4.72411 4.78321 4.80313 4.88983 4.91660 5.08755 5.09679 5.24541

11.97237 1.0308 0.1719 0.6592 1.2356 |XX|YY|ZZ|XY|XZ|YZ| -66.3991 -77.1608 -69.6051 2.3720 -2.3102 -0.5189

|XX|YY|ZZ|XY|XZ|YZ| 4.6559 -6.1058 1.4499 2.3720 -2.3102 -0.5189

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21.290526 12 6 7 10 2

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