Version2.5 2022-04-08T22:30:44Z 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: C1C2CN1C1=CC=C(N1)C=NN2 RHF 6-31G(d) (6D,7F) C1C2CN1C1=CC=C(N1)C=NN2 C1[X(C8H10N4)] 60 C1 200 C1C2CN1C1=CC=C(N1)C=NN2 N1=Cc2ccc([nH]2)N2CC(N1)C2 C1C2CN1c3[nH]c(cc3)C=NN2 InChIKey=XDTCJPMFLVUZIV-UHFFFAOYSA-N InChI=1S/C8H10N4/c1-2-8-10-6(1)3-9-11-7-4-12(8)5-7/h1-3,7,10-11H,4-5H2 InChI=1/C8H10N4/c1-2-8-10-6(1)3-9-11-7-4-12(8)5-7/h1-3,7,10-11H,4-5H2 C1C2CN1C1=CC=C(N1)C=NN2 C01[X(C8H10N4)] 60 C1 200 C1C2CN1C1=CC=C(N1)C=NN2 N1C[C@@H]2CC[C@@H](N2)[N@]2C[C@@H](N1)C2 C1C[C@H]2N[C@@H]1CNNC3CN2C3 InChIKey=SATGHKSMXFKUIS-XPUUQOCRSA-N InChI=1S/C8H16N4/c1-2-8-10-6(1)3-9-11-7-4-12(8)5-7/h6-11H,1-5H2/t6-,8-/m0/s1 InChI=1/C8H16N4/c1-2-8-10-6(1)3-9-11-7-4-12(8)5-7/h6-11H,1-5H2/t6-,8-/m0/s1 5.258041500646D+02 -2.700594908401D+03 735.6850104956 -526.3330194 1-A 1489.6823 43 157 200 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.59074 -15.58849 -15.58228 -15.57710 -11.30105 -11.28451 -11.28446 -11.27137 -11.27010 -11.24215 -11.23738 -11.20978 -1.34859 -1.27720 -1.25417 -1.11699 -1.05844 -1.03675 -0.94233 -0.92982 -0.85433 -0.80042 -0.79229 -0.75126 -0.72006 -0.68784 -0.66784 -0.62177 -0.61925 -0.61087 -0.59004 -0.58297 -0.55715 -0.54992 -0.53529 -0.51291 -0.49046 -0.47236 -0.42549 -0.41158 -0.35160 -0.34599 -0.26727 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11666 0.19359 0.20836 0.21601 0.25596 0.26689 0.27404 0.28676 0.29611 0.29965 0.31989 0.32427 0.33377 0.33849 0.37112 0.38690 0.40362 0.42417 0.44587 0.45837 0.48067 0.53025 0.54668 0.56617 0.60409 0.66400 0.66976 0.70098 0.72877 0.75513 0.76665 0.78414 0.78723 0.80041 0.82719 0.83944 0.84474 0.85522 0.87614 0.89606 0.89980 0.90521 0.91869 0.93222 0.94677 0.96312 0.97160 0.98723 1.00325 1.03184 1.05009 1.05881 1.08489 1.09848 1.10873 1.11255 1.12896 1.13632 1.14424 1.14725 1.16412 1.18434 1.19934 1.20988 1.22147 1.23166 1.25832 1.28455 1.28831 1.31044 1.32245 1.34709 1.37676 1.39486 1.40787 1.48710 1.52943 1.55408 1.58415 1.62963 1.64785 1.70676 1.72326 1.73655 1.76090 1.78676 1.84740 1.86129 1.90592 1.91463 1.94304 1.97960 1.99845 2.00734 2.05494 2.07707 2.12295 2.15405 2.17948 2.19808 2.23056 2.25462 2.29596 2.30354 2.31382 2.34632 2.36219 2.38086 2.41267 2.42289 2.44538 2.46640 2.48936 2.51980 2.54924 2.56552 2.57759 2.61910 2.64843 2.67148 2.68857 2.70661 2.74598 2.78445 2.79296 2.81458 2.84468 2.88020 2.89430 2.91044 2.95072 2.97869 3.01274 3.06137 3.08038 3.11376 3.14998 3.18605 3.21064 3.24470 3.29117 3.32955 3.47885 3.48856 3.56542 4.22740 4.46705 4.51970 4.58432 4.60778 4.69917 4.75555 4.79129 4.85016 4.98124 5.04997 5.11336

10.44718 2.0145 0.2611 1.0350 2.2799 |XX|YY|ZZ|XY|XZ|YZ| -61.8247 -78.8616 -69.8999 1.8912 -3.4152 -2.1547

|XX|YY|ZZ|XY|XZ|YZ| 8.3707 -8.6662 0.2955 1.8912 -3.4152 -2.1547

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20.638950 12 6 7 8 4

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