Version2.5 2023-01-06T23:08:45Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 28-Dec-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)C2C3C=CC=CC123 RHF 6-31G(d) (6D,7F) CC1NC(=N)C2C3C=CC=CC123 C1[X(C10H12N2)] 66 C1 204 CC1NC(=N)C2C3C=CC=CC123 N=C1NC(C23C1C2C=CC=C3)C CC1NC(=N)C2C3C=CC=CC123 InChIKey=MMQPFWKQZAYOIW-UHFFFAOYSA-N InChI=1S/C10H12N2/c1-6-10-5-3-2-4-7(10)8(10)9(11)12-6/h2-8H,1H3,(H2,11,12) InChI=1/C10H12N2/c1-6-10-5-3-2-4-7(10)8(10)9(11)12-6/h2-8H,1H3,(H2,11,12)/f/h11-12H CC1NC(=N)C2C3C=CC=CC123 C01[X(C10H12N2)] 66 C1 204 CC1NC(=N)C2C3C=CC=CC123 N[C@@H]1N[C@@H]([C@@]23[C@@H]1[C@@H]2CCCC3)C C[C@H]1N[C@@H](N)[C@H]2[C@@H]3CCCC[C@]123 InChIKey=LRCWAQWIQCPHPH-JDDHQFAOSA-N InChI=1S/C10H18N2/c1-6-10-5-3-2-4-7(10)8(10)9(11)12-6/h6-9,12H,2-5,11H2,1H3/t6-,7+,8-,9-,10-/m1/s1 InChI=1/C10H18N2/c1-6-10-5-3-2-4-7(10)8(10)9(11)12-6/h6-9,12H,2-5,11H2,1H3/t6-,7+,8-,9-,10-/m1/s1 4.940861190988D+02 -2.541570769064D+03 694.3002863221 -494.5089216 1-A 1857.1697 43 161 204 |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| -15.57224 -15.51318 -11.30451 -11.27708 -11.25120 -11.24515 -11.23630 -11.23468 -11.23438 -11.23133 -11.22904 -11.22134 -1.29302 -1.18478 -1.15701 -1.07764 -1.03489 -1.00834 -0.90133 -0.88257 -0.82269 -0.79671 -0.77451 -0.69634 -0.69021 -0.67092 -0.64712 -0.62707 -0.60288 -0.59595 -0.58252 -0.55751 -0.54331 -0.52646 -0.51527 -0.49818 -0.48261 -0.46571 -0.43781 -0.41303 -0.37717 -0.35310 -0.29976 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12307 0.19328 0.21908 0.24191 0.25445 0.26270 0.26502 0.28947 0.30156 0.30849 0.31314 0.32529 0.33222 0.33988 0.36020 0.36411 0.37921 0.41189 0.42368 0.44096 0.44894 0.47013 0.47727 0.51820 0.53828 0.54639 0.64089 0.66162 0.68120 0.71117 0.74302 0.74608 0.76247 0.77349 0.78754 0.79737 0.80392 0.82094 0.82594 0.84502 0.85312 0.86717 0.88354 0.89354 0.90706 0.91704 0.93098 0.95461 0.98384 0.99698 1.00621 1.02535 1.04180 1.07048 1.09555 1.10408 1.11892 1.12469 1.13099 1.14166 1.14260 1.15970 1.16860 1.16992 1.17979 1.19223 1.20071 1.22055 1.23586 1.25068 1.25387 1.26063 1.29060 1.30114 1.35132 1.37378 1.39461 1.42233 1.44437 1.49908 1.52039 1.56270 1.58353 1.64726 1.67984 1.70008 1.72126 1.76231 1.78853 1.79075 1.81131 1.84776 1.87368 1.96877 1.99185 2.00665 2.02210 2.03975 2.04145 2.06934 2.12360 2.14117 2.16853 2.20602 2.22319 2.22806 2.25943 2.27540 2.30878 2.32958 2.34243 2.35346 2.37997 2.42098 2.43927 2.47022 2.48398 2.49590 2.51834 2.54844 2.58876 2.61064 2.62353 2.65325 2.67667 2.71766 2.73123 2.76142 2.80149 2.85233 2.87177 2.91734 2.93839 2.97348 2.99612 3.01234 3.02657 3.05547 3.08394 3.08693 3.12105 3.13568 3.16950 3.20811 3.24435 3.40254 3.43464 3.48676 3.67875 4.38109 4.47851 4.53548 4.59714 4.63541 4.65683 4.73987 4.85342 4.90122 5.03950 5.07042 5.19776

11.50570 -0.4688 3.4571 0.0923 3.4900 |XX|YY|ZZ|XY|XZ|YZ| -63.8458 -78.4270 -70.9232 9.4672 0.8231 -4.3795

|XX|YY|ZZ|XY|XZ|YZ| 7.2195 -7.3617 0.1421 9.4672 0.8231 -4.3795

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22.657729 10 6 7 9 1

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