Version2.5 2023-01-01T23:42:09Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 27-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1N=CNC1C1(N)CC=CC1 RHF 6-31G(d) (6D,7F) CC1N=CNC1C1(N)CC=CC1 C1[X(C9H15N3)] 75 C1 210 CC1N=CNC1C1(N)CC=CC1 CC1N=CNC1C1(N)CC=CC1 CC1N=CNC1C2(N)CC=CC2 InChIKey=WZHYROPGFJYSDW-UHFFFAOYSA-N InChI=1S/C9H15N3/c1-7-8(12-6-11-7)9(10)4-2-3-5-9/h2-3,6-8H,4-5,10H2,1H3,(H,11,12) InChI=1/C9H15N3/c1-7-8(12-6-11-7)9(10)4-2-3-5-9/h2-3,6-8H,4-5,10H2,1H3,(H,11,12)/f/h12H CC1N=CNC1C1(N)CC=CC1 C01[X(C9H15N3)] 75 C1 210 CC1N=CNC1C1(N)CC=CC1 C[C@H]1NCN[C@H]1C1(N)CCCC1 C[C@H]1NCN[C@H]1C2(N)CCCC2 InChIKey=ORFHYGXQMCRKNB-HTQZYQBOSA-N InChI=1S/C9H19N3/c1-7-8(12-6-11-7)9(10)4-2-3-5-9/h7-8,11-12H,2-6,10H2,1H3/t7-,8-/m1/s1 InChI=1/C9H19N3/c1-7-8(12-6-11-7)9(10)4-2-3-5-9/h7-8,11-12H,2-6,10H2,1H3/t7-,8-/m1/s1 5.124071095293D+02 -2.690532176774D+03 746.7203256432 -512.8470829 1-A 2052.4887 45 165 210 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2.3030 1.6539 1.7204 1.6644 1.7583 2.2031 10.6931 15.2630 6.3591 6.3656 6.4326 6.5667 6.5600 6.6725 6.8851 7.0196 7.1818 7.2506 7.3772 7.4936 8.5918 9.2078 9.3746 1.5924 1.0519 1.0646 0.4514 3.2866 1.1220 2.6718 11.3326 25.0484 0.7089 18.1639 4.6529 5.6414 12.0407 20.7429 109.7259 58.7414 2.3939 1.4828 3.5390 40.9091 8.1790 14.7770 35.0556 54.0254 7.9586 14.3375 37.5867 21.8174 13.8739 2.8694 12.1213 11.5582 4.3462 46.0203 4.8986 10.6745 1.5033 3.0518 18.8079 26.0152 3.3740 2.3278 20.3315 9.4451 72.7844 9.0802 8.3170 1.6881 4.6121 2.8257 8.3512 59.1759 3.7087 2.3204 3.4026 0.3434 58.5731 2.5931 134.4053 26.0362 61.4286 40.8255 24.7040 45.0483 58.2841 24.9195 40.0374 32.7415 10.6905 40.5052 34.9752 1.3753 13.2597 3.0247 0.1896 0.2093 0.8358 0.1478 0.8291 0.6418 1.4545 1.3602 3.1104 5.8332 2.1497 2.0511 1.0394 3.6497 1.0252 2.1357 6.0062 2.8337 11.3279 3.4929 6.2045 2.8503 7.2720 1.7348 0.8145 1.1611 3.2781 5.6465 7.5158 6.2197 2.0874 5.8251 5.3305 6.6048 2.8131 2.6133 8.6721 13.9842 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0.5545 0.2464 0.6742 0.7322 0.7482 0.5278 0.8032 0.8557 0.4881 0.8326 0.6955 0.8562 0.6724 0.8142 0.8195 0.8285 0.8558 0.6727 0.6820 0.7165 0.8259 0.8427 0.8509 0.8354 0.8447 0.8379 0.8512 0.8529 0.8568 0.7940 0.8470 0.2633 0.2675 0.8432 0.4001 0.2442 0.8136 0.3475 0.2384 0.6279 0.8189 0.8287 0.8552 0.4786 0.2709 0.2398 0.4490 0.8562 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 7 6 7 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 914.93666 2671.47228 3046.43971 0.99994 0.01024 0.00459 -0.01023 0.99994 -0.00332 -0.00463 0.00328 0.99998 1 0.09467 0.03242 0.02843 1.97253 0.67556 0.59241 109.32 140.57 175.21 244.00 377.80 421.05 428.11 476.07 509.19 543.90 580.88 633.26 668.16 756.04 887.23 1000.70 1089.73 1153.17 1198.44 1209.02 1253.53 1285.72 1345.85 1428.78 1447.49 1471.84 1488.38 1502.18 1515.46 1540.17 1576.67 1581.95 1652.97 1682.32 1692.35 1742.87 1766.25 1776.67 1792.62 1836.77 1879.44 1987.78 2060.80 2065.06 2082.05 2099.61 2126.32 2155.22 2163.92 2189.85 2248.62 2262.13 2286.60 2340.11 2350.80 2360.76 2364.43 2622.52 2663.28 2737.81 4539.92 4571.12 4589.62 4639.83 4640.64 4658.15 4704.43 4740.81 4783.32 4842.00 4860.22 4880.38 5360.14 5480.11 5488.84 0.256210 0.266528 0.267472 0.220473 -512.590873 -512.580555 -512.579611 -512.626610 1.576354D-04 MUNgauss RevisionA2.1 retrievium 01-Jan-2023 GDB_13 Smiles: CC1N=CNC1C1(N)CC=CC1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 37.161732 21.125427 15.006242 22.754002 10 6 7 8 2 |36.858105| |12.467347|36.858105| |7.835166|12.951617|53.358707| |5.976409|8.680560|20.718689|36.858105| |5.767270|8.167090|11.481298|13.709126|53.358707| |7.144646|12.205438|10.896040|8.433079|17.672787|36.858105| |5.964245|7.037126|6.853555|5.278303|10.408022|12.426127|36.858105| |6.274168|5.988227|6.275972|4.846595|8.915416|7.766519|13.083649|53.358707| |5.364730|5.834691|5.599629|3.978900|6.691966|7.412793|12.276486|10.633243|36.858105| |3.807573|4.065415|4.345848|3.212889|5.388721|5.148091|7.915476|8.186100|12.622539|36.858105| |3.462654|3.810777|4.271472|3.307109|5.783128|5.156101|7.896059|8.127909|8.116821|14.444003|36.858105| |4.034867|4.728781|5.326045|4.345449|8.487749|7.481145|12.178140|10.381382|7.803495|8.134638|12.628504|36.858105| |17.559013|8.951075|9.880579|5.242759|6.341827|5.363486|4.487903|6.311069|4.248623|3.191860|2.915188|3.306288|0.500000| |17.605444|8.746737|7.648038|4.662136|6.598350|6.360323|6.229841|9.016972|6.380534|4.323216|3.726990|4.124453|0.300613|0.500000| |17.629022|8.765513|9.583189|6.081420|8.189128|6.494859|5.773871|9.549327|4.796689|3.600589|3.388573|4.018405|0.300916|0.302529|0.500000| |8.953872|17.574205|12.428915|6.382391|8.133700|8.779834|5.903319|6.562892|5.695453|3.987381|3.623226|4.255419|0.218695|0.212922|0.173972|0.500000| |4.618480|5.880166|12.639130|17.694229|12.160573|5.825362|4.178266|5.410878|3.274465|2.765421|2.886935|3.696820|0.118968|0.104156|0.134327|0.133170|0.500000| |4.445124|5.901568|8.447339|9.387473|25.956578|9.034586|6.566071|7.501478|4.413816|3.807469|4.298567|6.495447|0.104241|0.109069|0.127839|0.133806|0.219231|0.500000| |5.471371|8.919850|9.208560|6.984971|12.402571|17.480715|9.001413|7.711275|6.864907|5.092297|5.144938|7.147593|0.124901|0.141495|0.134705|0.233831|0.145416|0.224051|0.500000| |4.895640|4.612022|5.052526|3.887325|6.827118|5.722412|9.379825|25.859888|7.214860|6.520178|6.541005|7.244655|0.107040|0.149517|0.148759|0.109848|0.092384|0.125797|0.128461|0.500000| |5.709697|5.612891|6.475283|5.357447|10.285241|7.277219|9.391744|25.884432|5.731223|4.782536|5.096800|6.924568|0.121439|0.152746|0.191292|0.122406|0.124280|0.176618|0.147527|0.326855|0.500000| |5.951216|5.624341|5.376509|3.699604|5.915997|6.109305|8.721066|10.455235|17.587241|8.752256|5.991793|5.714495|0.130150|0.222585|0.146018|0.152026|0.085340|0.106122|0.149519|0.202418|0.152962|0.500000| |5.177075|6.101484|5.790008|3.977154|6.372155|7.245075|8.647418|7.791432|17.493114|8.879464|6.401977|6.347647|0.118677|0.165727|0.122013|0.184966|0.090749|0.117592|0.213934|0.143676|0.128223|0.302669|0.500000| |3.322658|3.440322|3.765945|2.745329|4.421645|4.059053|5.549508|6.393846|8.362733|17.714099|8.947024|5.634642|0.079747|0.105898|0.087059|0.096001|0.066806|0.087117|0.112921|0.143826|0.107436|0.201367|0.194158|0.500000| |2.903989|3.151163|3.673240|2.861841|4.860440|4.066931|5.537022|6.341031|5.626556|8.944214|17.713337|8.355464|0.069616|0.085848|0.079817|0.083943|0.071263|0.102954|0.114373|0.144414|0.116672|0.127096|0.133607|0.206583|0.500000| |3.712116|4.602053|5.391467|4.466762|8.557662|7.300523|8.579134|7.645408|6.347426|6.430122|8.902222|17.478966|0.086791|0.102674|0.100532|0.118712|0.106779|0.197743|0.228289|0.143934|0.149519|0.131839|0.165189|0.134137|0.194385|0.500000| |3.706756|4.181810|4.991449|4.230141|8.327006|6.177154|8.646544|10.041445|5.702653|5.981013|8.736394|17.531168|0.085412|0.102973|0.107292|0.102072|0.103369|0.186062|0.155986|0.203123|0.212931|0.129710|0.131723|0.126866|0.201048|0.302751|0.500000| 512.406230 -2690.530077 990.644425 -72.088042 -1259.567464 746.720379 -512.847085 2.000860 404C000000000002 41999F33C7FFFFFA 4132385255555551 40E80C8000000000 C000000000000006 418CF53DE8000000