Version2.5 2022-11-17T02:44:34Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 10-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=NN(C2CC2C=C)C(N)=N1 RHF 6-31G(d) (6D,7F) CC1=NN(C2CC2C=C)C(N)=N1 C1[X(C8H12N4)] 66 C1 204 CC1=NN(C2CC2C=C)C(N)=N1 Cc1nn(c(n1)N)C1CC1C=C Cc1nn(C2CC2C=C)c(N)n1 InChIKey=BAOWZTCTJFHFRN-UHFFFAOYSA-N InChI=1S/C8H12N4/c1-3-6-4-7(6)12-8(9)10-5(2)11-12/h3,6-7H,1,4H2,2H3,(H2,9,10,11) InChI=1/C8H12N4/c1-3-6-4-7(6)12-8(9)10-5(2)11-12/h3,6-7H,1,4H2,2H3,(H2,9,10,11)/f/h9H2 CC1=NN(C2CC2C=C)C(N)=N1 C01[X(C8H12N4)] 66 C1 204 CC1=NN(C2CC2C=C)C(N)=N1 CC[C@@H]1C[C@@H]1[N@]1N[C@@H](N[C@H]1N)C CC[C@@H]1C[C@@H]1N2N[C@H](C)N[C@H]2N InChIKey=XUWCTWOEKWHMHN-OOJXKGFFSA-N InChI=1S/C8H18N4/c1-3-6-4-7(6)12-8(9)10-5(2)11-12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7+,8-/m1/s1 InChI=1/C8H18N4/c1-3-6-4-7(6)12-8(9)10-5(2)11-12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7+,8-/m1/s1 5.270865444014D+02 -2.640927179574D+03 704.5648921065 -527.6726748 1-A 2186.0249 44 160 204 |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|A| -15.62919 -15.58096 -15.56495 -15.52614 -11.33738 -11.28367 -11.27535 -11.25369 -11.24844 -11.24029 -11.23213 -11.21326 -1.41231 -1.24112 -1.21768 -1.15105 -1.09355 -1.05226 -0.97514 -0.88103 -0.85393 -0.80941 -0.79069 -0.76896 -0.70981 -0.70229 -0.67788 -0.65416 -0.63403 -0.61211 -0.59367 -0.56410 -0.55525 -0.54658 -0.53698 -0.50553 -0.49588 -0.48678 -0.47576 -0.44376 -0.41984 -0.38793 -0.35604 -0.32626 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.16406 0.19502 0.23233 0.23521 0.25229 0.25998 0.27045 0.27602 0.29651 0.30643 0.31625 0.32400 0.32970 0.33349 0.34686 0.35975 0.40876 0.41768 0.42997 0.43610 0.45841 0.48322 0.50097 0.50813 0.54465 0.56740 0.60550 0.65863 0.67594 0.72332 0.74843 0.76152 0.76445 0.77335 0.78966 0.79479 0.80165 0.81938 0.84054 0.85242 0.85528 0.87646 0.89147 0.90948 0.92437 0.93003 0.93812 0.96924 0.98236 1.00443 1.02280 1.04943 1.05296 1.07227 1.08693 1.09065 1.10933 1.12260 1.13101 1.13830 1.15269 1.16889 1.17242 1.17654 1.18717 1.20309 1.21353 1.22000 1.22288 1.23981 1.24456 1.25720 1.29071 1.31292 1.36944 1.41572 1.43447 1.46510 1.47401 1.51992 1.54260 1.57817 1.60687 1.62468 1.65345 1.69260 1.70684 1.73807 1.74859 1.76955 1.80368 1.83402 1.84665 1.89830 1.94731 1.94777 2.02383 2.05933 2.08389 2.11215 2.14117 2.15359 2.18086 2.21921 2.23142 2.24920 2.26321 2.27976 2.33777 2.34660 2.37624 2.42677 2.45513 2.46895 2.48593 2.49968 2.52153 2.54268 2.55570 2.58930 2.61848 2.63620 2.65007 2.72126 2.74623 2.76181 2.77742 2.80872 2.81166 2.84165 2.84947 2.86863 2.91569 2.94799 2.98220 3.01872 3.02896 3.05381 3.12396 3.14849 3.17922 3.22015 3.26915 3.29999 3.33156 3.50892 3.55280 3.66489 4.28831 4.35094 4.52979 4.54437 4.58487 4.61315 4.67049 4.74543 4.82108 4.88258 4.94070 5.02429

13.34218 -3.1912 0.5555 -0.0525 3.2396 |XX|YY|ZZ|XY|XZ|YZ| -69.0690 -69.8760 -70.8555 -3.1216 3.3257 2.0309

|XX|YY|ZZ|XY|XZ|YZ| 0.8645 0.0575 -0.9220 -3.1216 3.3257 2.0309

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 6.3753 18.6246 2.2194 -15.1116 -2.2579 -3.2490 -0.8016 -3.4133 -2.6661 -6.7245

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23.494327 8 6 7 5 3

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