Version2.5 2022-11-17T16:05:41Z 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(=NN)N2CC=CCC12 RHF 6-31G(d) (6D,7F) CC1NC(=NN)N2CC=CCC12 C1[X(C8H14N4)] 72 C1 208 CC1NC(=NN)N2CC=CCC12 NN=C1NC(C2N1CC=CC2)C CC1NC(=NN)N2CC=CCC12 InChIKey=GEACFAOMNMQXKX-UHFFFAOYSA-N InChI=1S/C8H14N4/c1-6-7-4-2-3-5-12(7)8(10-6)11-9/h2-3,6-7H,4-5,9H2,1H3,(H,10,11) InChI=1/C8H14N4/c1-6-7-4-2-3-5-12(7)8(10-6)11-9/h2-3,6-7H,4-5,9H2,1H3,(H,10,11)/f/h10H CC1NC(=NN)N2CC=CCC12 C01[X(C8H14N4)] 72 C1 208 CC1NC(=NN)N2CC=CCC12 NN[C@@H]1N[C@@H]([C@@H]2[N@@]1CCCC2)C C[C@H]1N[C@@H](NN)N2CCCC[C@H]12 InChIKey=AAGVLDCNUKLUIH-PRJMDXOYSA-N InChI=1S/C8H18N4/c1-6-7-4-2-3-5-12(7)8(10-6)11-9/h6-8,10-11H,2-5,9H2,1H3/t6-,7-,8+/m1/s1 InChI=1/C8H18N4/c1-6-7-4-2-3-5-12(7)8(10-6)11-9/h6-8,10-11H,2-5,9H2,1H3/t6-,7-,8+/m1/s1 5.282992419661D+02 -2.723672475470D+03 744.1848554284 -528.8417627 1-A 2121.7309 45 163 208 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