Version2.5 2022-11-17T18:53:54Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 13-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(N=C1)C1CCC1 RHF 6-31G(d) (6D,7F) CC1NC(=N)N(N=C1)C1CCC1 C1[X(C8H14N4)] 72 C1 208 CC1NC(=N)N(N=C1)C1CCC1 CC1C=NN(C(=N)N1)C1CCC1 CC1NC(=N)N(N=C1)C2CCC2 InChIKey=RJQNQARZOWVXJP-UHFFFAOYSA-N InChI=1S/C8H14N4/c1-6-5-10-12(8(9)11-6)7-3-2-4-7/h5-7H,2-4H2,1H3,(H2,9,11) InChI=1/C8H14N4/c1-6-5-10-12(8(9)11-6)7-3-2-4-7/h5-7H,2-4H2,1H3,(H2,9,11)/f/h9,11H CC1NC(=N)N(N=C1)C1CCC1 C01[X(C8H14N4)] 72 C1 208 CC1NC(=N)N(N=C1)C1CCC1 N[C@H]1N[C@H](C)CN[N@]1C1CCC1 C[C@@H]1CNN([C@@H](N)N1)C2CCC2 InChIKey=VFFVAYGMFBLFQU-SVRRBLITSA-N InChI=1S/C8H18N4/c1-6-5-10-12(8(9)11-6)7-3-2-4-7/h6-8,10-11H,2-5,9H2,1H3/t6-,8+/m1/s1 InChI=1/C8H18N4/c1-6-5-10-12(8(9)11-6)7-3-2-4-7/h6-8,10-11H,2-5,9H2,1H3/t6-,8+/m1/s1 5.282588869620D+02 -2.712313505945D+03 738.7986374486 -528.8160216 1-A 2214.6904 45 163 208 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