Version2.5 2023-01-07T09:48:41Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 29-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C=C1NC(=N)C2C3CN3C3C2C13 RHF 6-31G(d) (6D,7F) C=C1NC(=N)C2C3CN3C3C2C13 C1[X(C9H11N3)] 63 C1 202 C=C1NC(=N)C2C3CN3C3C2C13 C=C1NC(=N)C2C3C1C3N1C2C1 C=C1NC(=N)C2C3CN3C4C2C14 InChIKey=RNIMULPGUUVEFN-UHFFFAOYSA-N InChI=1S/C9H11N3/c1-3-5-7-6(9(10)11-3)4-2-12(4)8(5)7/h4-8H,1-2H2,(H2,10,11) InChI=1/C9H11N3/c1-3-5-7-6(9(10)11-3)4-2-12(4)8(5)7/h4-8H,1-2H2,(H2,10,11)/f/h10-11H C=C1NC(=N)C2C3CN3C3C2C13 C01[X(C9H11N3)] 63 C1 202 C=C1NC(=N)C2C3CN3C3C2C13 C[C@@H]1N[C@@H](N)[C@@H]2[C@@H]3[C@H]1[C@@H]3[N@]1[C@@H]2C1 C[C@@H]1N[C@@H](N)[C@H]2[C@H]3CN3[C@H]4[C@@H]1[C@@H]24 InChIKey=KGUSLVNTVBGBTM-CPAUXPJBSA-N InChI=1S/C9H15N3/c1-3-5-7-6(9(10)11-3)4-2-12(4)8(5)7/h3-9,11H,2,10H2,1H3/t3-,4+,5-,6-,7-,8-,9+,12+/m0/s1 InChI=1/C9H15N3/c1-3-5-7-6(9(10)11-3)4-2-12(4)8(5)7/h3-9,11H,2,10H2,1H3/t3-,4+,5-,6-,7-,8-,9+,12+/m0/s1 5.099962771626D+02 -2.637300084847D+03 723.2613567066 -510.444034 1-A 1575.2196 43 159 202 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.59914 -15.56166 -15.52475 -11.31948 -11.29509 -11.27059 -11.26144 -11.25366 -11.25273 -11.24900 -11.24244 -11.21314 -1.31793 -1.29063 -1.18678 -1.15465 -1.04523 -1.01628 -0.92746 -0.85905 -0.83966 -0.81260 -0.78618 -0.74024 -0.72328 -0.70197 -0.66234 -0.64177 -0.62040 -0.58757 -0.57760 -0.57298 -0.55771 -0.54537 -0.50615 -0.49540 -0.48508 -0.45086 -0.42822 -0.40780 -0.39008 -0.36633 -0.31276 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.15816 0.20368 0.21867 0.24455 0.26069 0.26436 0.27518 0.29136 0.30060 0.30569 0.32341 0.33025 0.33980 0.34408 0.35026 0.37005 0.37956 0.40429 0.43216 0.45601 0.47753 0.49236 0.50446 0.51211 0.54621 0.59344 0.61679 0.66426 0.68471 0.72558 0.72941 0.76123 0.77438 0.78753 0.79743 0.80991 0.81733 0.82636 0.85332 0.86842 0.87232 0.88481 0.88988 0.90703 0.92213 0.92222 0.93737 0.98485 0.99862 1.01398 1.02190 1.04240 1.05593 1.09754 1.10661 1.12027 1.12787 1.13153 1.14061 1.14292 1.15433 1.17109 1.18263 1.18759 1.20225 1.21588 1.22854 1.24340 1.25420 1.26921 1.29387 1.31241 1.36697 1.39044 1.43029 1.49004 1.49291 1.53019 1.57049 1.59386 1.62027 1.63761 1.65371 1.69117 1.71448 1.77513 1.84270 1.87189 1.89165 1.91824 1.93483 1.94212 1.97954 1.99736 2.01720 2.04513 2.08673 2.11381 2.12915 2.15812 2.16235 2.16994 2.18799 2.22174 2.25590 2.27190 2.31465 2.31962 2.35364 2.36632 2.40238 2.41294 2.44276 2.46236 2.49896 2.52516 2.56158 2.59134 2.62668 2.64720 2.67958 2.69265 2.71905 2.75039 2.78513 2.80376 2.81432 2.85219 2.87539 2.89195 2.91502 2.92546 2.95271 2.99296 3.01258 3.04019 3.09678 3.11428 3.13454 3.20507 3.21658 3.22905 3.25484 3.27405 3.38701 3.52690 3.60146 4.34938 4.52522 4.53919 4.59783 4.64038 4.73320 4.78460 4.92120 5.00313 5.01371 5.08152 5.14842

12.81428 -1.5169 -1.9648 -0.0704 2.4832 |XX|YY|ZZ|XY|XZ|YZ| -70.2523 -77.9155 -67.4251 2.6964 -5.2089 3.2010

|XX|YY|ZZ|XY|XZ|YZ| 1.6120 -6.0512 4.4392 2.6964 -5.2089 3.2010

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -43.4380 -35.7868 0.0692 13.3323 13.2688 9.0404 5.0651 0.6875 -0.6083 1.0805

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24.5646 4.5053 7.6993 8.8160 11.2803 2.7482 7.1560 2.5675 3.6932 37.6570 2.0916 10.5942 38.7224 18.7007 16.1555 88.5882 13.5732 146.4707 51.6806 6.8209 125.9564 21.0955 2.4225 1.1698 134.8218 508.8453 1.2260 28.4776 3.1151 5.8929 40.5581 15.0057 32.5454 11.2929 6.2165 4.6174 19.0662 6.6133 2.0547 2.6240 1.1351 4.2050 3.2699 3.4946 0.5655 0.9554 1.4226 2.7523 14.6048 4.1330 2.7778 5.7930 4.9170 9.3433 7.5511 4.2410 10.5402 6.2601 5.8279 4.0805 5.9113 8.9308 1.6930 5.8573 6.0664 4.7873 8.1751 6.2658 3.0651 5.1471 0.2553 0.5703 3.4187 4.3125 3.8468 7.1679 6.1010 3.2422 6.5463 8.0884 18.3929 24.4688 7.9754 4.0571 9.9015 11.8757 5.5145 125.4376 29.8272 50.6406 106.1961 50.9411 93.9216 142.3409 116.1159 187.1410 75.4266 26.2914 158.2767 55.9068 0.7412 0.6593 0.5906 0.6970 0.7499 0.7239 0.7463 0.6260 0.6053 0.7456 0.2582 0.1314 0.3525 0.7476 0.1528 0.5219 0.6713 0.1638 0.3415 0.6132 0.4917 0.7048 0.7450 0.6445 0.2487 0.1429 0.6577 0.7015 0.1807 0.6339 0.7308 0.4148 0.6728 0.1462 0.7079 0.5832 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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 6 6 7 6 7 6 6 6 7 6 6 6 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 12.00000 14.00307 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

1389.59593 1501.91691 2099.09029 0.98435 0.17498 -0.02106 -0.17494 0.98457 0.00366 0.02137 0.00008 0.99977 1 0.06233 0.05767 0.04126 1.29875 1.20163 0.85977 152.15 158.29 292.27 384.69 511.96 605.83 645.33 702.39 728.65 804.10 839.36 949.41 1022.39 1064.23 1105.15 1121.73 1138.62 1192.25 1262.73 1294.06 1350.06 1381.11 1387.97 1416.73 1447.81 1506.61 1559.93 1606.72 1637.97 1664.49 1687.92 1721.32 1754.87 1801.28 1815.88 1830.32 1854.55 1864.61 2035.63 2042.30 2062.66 2096.98 2112.77 2155.69 2191.53 2201.08 2227.46 2269.07 2365.90 2420.09 2693.85 2741.39 4762.94 4784.16 4801.58 4806.70 4814.25 4828.25 4857.88 4931.00 4957.79 5331.58 5542.03 0.207902 0.216182 0.217126 0.174451 -510.236132 -510.227852 -510.226908 -510.269583 1.431327D-04 MUNgauss RevisionA2.1 retrievium 07-Jan-2023 GDB_13 Smiles: C=C1NC(=N)C2C3CN3C3C2C13 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 25.794869 24.904394 17.017580

22.194006 10 6 7 8 2

|36.858105| |14.381033|36.858105| |8.017819|13.627756|53.358707| |5.187606|7.663900|18.803265|36.858105| |4.037680|5.229777|11.069309|15.128535|53.358707| |4.540307|6.600501|10.612460|12.614764|10.830002|36.858105| |4.184787|5.570521|8.108780|7.501813|7.797910|12.356473|36.858105| |4.859096|6.100172|8.077289|6.069149|6.403775|7.199268|12.906663|36.858105| |4.403039|5.620464|6.923519|5.411419|5.706762|7.782050|13.146195|13.140869|53.358707| |5.146668|6.934979|7.546319|5.549580|5.622326|7.929237|8.177385|7.648857|17.953163|36.858105| |5.001461|7.368346|9.100638|7.491891|7.146026|12.421959|7.838415|6.034707|10.702792|12.786913|36.858105| |7.708228|12.735740|10.561527|6.553349|6.248103|7.577140|6.225616|6.186335|9.736691|12.500367|12.740660|36.858105| |17.707327|9.054115|9.812492|4.744268|5.330113|3.941241|3.676093|4.249912|5.049469|4.077105|4.064110|5.500325|0.500000| |17.757007|9.132075|7.734425|4.173560|4.563222|3.932228|3.734138|4.345441|5.663219|4.999368|4.566734|7.078925|0.288360|0.500000| |7.482053|9.318159|26.028320|9.377201|10.140391|5.698099|4.729158|4.881479|5.593796|4.333576|4.969767|5.697964|0.221630|0.146526|0.500000| |4.046013|4.958761|10.589720|10.078054|25.769027|5.813878|4.604143|4.124058|4.904089|3.584401|4.352006|4.101020|0.114156|0.092170|0.235201|0.500000| |3.657466|4.899939|7.870997|9.112273|10.506329|17.653082|8.856460|5.429653|8.133777|5.948677|8.786591|5.542886|0.091037|0.090216|0.129084|0.153037|0.500000| |3.398131|4.257966|6.315761|5.902243|7.012137|8.536773|17.704828|8.648651|12.017273|5.922953|5.830524|4.652019|0.085545|0.085784|0.108766|0.115970|0.223313|0.500000| |4.018856|4.646145|6.254444|4.708461|5.406051|5.313613|8.660810|17.698397|12.187137|5.617447|4.556902|4.631997|0.101799|0.102713|0.112119|0.099389|0.122463|0.211804|0.500000| |6.410327|8.048162|10.091953|6.482544|6.600973|6.580026|8.552827|17.803718|11.883055|7.041714|5.833568|6.910345|0.153501|0.150672|0.168518|0.122942|0.135722|0.170373|0.294071|0.500000| |4.410916|5.356209|5.865040|4.260672|4.594572|5.638896|5.861484|5.704668|12.280895|17.741934|8.498043|8.688853|0.098825|0.126754|0.098632|0.083258|0.130929|0.132330|0.129410|0.147370|0.500000| |4.166899|5.586384|7.118284|5.885999|6.252468|8.431646|5.750011|4.543551|7.841468|8.368426|17.715684|8.464950|0.096917|0.109055|0.115672|0.107720|0.215502|0.132994|0.102028|0.121911|0.199341|0.500000| |7.099155|8.921859|7.930305|4.957936|5.137272|5.482977|4.673246|4.699592|7.419506|8.835482|8.699127|17.708505|0.142074|0.207793|0.130811|0.096516|0.123372|0.104089|0.104962|0.143369|0.225564|0.208670|0.500000| 509.997164 -2637.303359 964.275110 -70.674357 -1233.705443 723.261409 -510.444035 2.000876 4086FFFFFFFFFFFE 41AF51F9EFFFFFFC 41474EDDB88EE239 40FA590000000000 3BED83C940000000 418BD991CFFFFFFE