Version2.5 2022-11-24T11:02:14Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 12-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C=C1CCNC(=N)C(=C)C=CC1 RHF 6-31G(d) (6D,7F) C=C1CCNC(=N)C(=C)C=CC1 C1[X(C10H14N2)] 72 C1 208 C=C1CCNC(=N)C(=C)C=CC1 C=C1CCNC(=N)C(=C)C=CC1 C=C1CCNC(=N)C(=C)C=CC1 InChIKey=XUAKRYATZQOKBA-UHFFFAOYSA-N InChI=1S/C10H14N2/c1-8-4-3-5-9(2)10(11)12-7-6-8/h3,5H,1-2,4,6-7H2,(H2,11,12) InChI=1/C10H14N2/c1-8-4-3-5-9(2)10(11)12-7-6-8/h3,5H,1-2,4,6-7H2,(H2,11,12)/f/h11-12H C=C1CCNC(=N)C(=C)C=CC1 C01[X(C10H14N2)] 72 C1 208 C=C1CCNC(=N)C(=C)C=CC1 C[C@@H]1CCC[C@H]([C@H](NCC1)N)C C[C@@H]1CCC[C@@H](C)[C@@H](N)NCC1 InChIKey=OECBAFCLTSPAOH-BBBLOLIVSA-N InChI=1S/C10H22N2/c1-8-4-3-5-9(2)10(11)12-7-6-8/h8-10,12H,3-7,11H2,1-2H3/t8-,9-,10+/m1/s1 InChI=1/C10H22N2/c1-8-4-3-5-9(2)10(11)12-7-6-8/h8-10,12H,3-7,11H2,1-2H3/t8-,9-,10+/m1/s1 4.951980983792D+02 -2.563435351100D+03 703.9941506716 -495.6519896 1-A 1975.5796 44 164 208 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