Version2.4 2021-04-27T08:17:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(cn2c1nc(c2C=O)C)Br C36244282 RHF 6-31G(d) (6D,7F) Cc1cc(cn2c1nc(c2C=O)C)Br C01[X(C10H9Br1N2O1)] 63 C1 243 O=Cc1c(C)nc2n1cc(Br)cc2C O=Cc1c(C)nc2n1cc(Br)cc2C Cc1cc(Br)cn2c(C=O)c(C)nc12 InChIKey=SEUDXZVVMNPGJR-UHFFFAOYSA-N InChI=1S/C10H9BrN2O/c1-6-3-8(11)4-13-9(5-14)7(2)12-10(6)13/h3-5H,1-2H3 InChI=1/C10H9BrN2O/c1-6-3-8(11)4-13-9(5-14)7(2)12-10(6)13/h3-5H,1-2H3 Cc1cc(cn2c1nc(c2C=O)C)Br C01[X(C10H9Br1N2O1)] 63 C01 243 O=Cc1c(C)nc2n1cc(Br)cc2C O=C[C]1[C]([N][C]2[C](=[CH][C](=CN12)Br)C)C C[C]1[N][C]2N(C=C(Br)C=C2C)[C]1C=O InChIKey=SEUDXZVVMNPGJR-UHFFFAOYSA-N InChI=1S/C10H9BrN2O/c1-6-3-8(11)4-13-9(5-14)7(2)12-10(6)13/h3-5H,1-2H3 InChI=1/C10H9BrN2O/c1-6-3-8(11)4-13-9(5-14)7(2)12-10(6)13/h3-5H,1-2H3 1132.6140294016 -3137.5698442 1-A 4345.6118 63 180 243 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0.6797 0.6379 0.4311 0.2235 0.3175 0.4189 0.4249 0.2703 0.7415 0.7489 0.4166 0.7171 0.7500 0.4235 0.7500 0.2551 0.2972 0.5400 0.5110 0.3428 0.3300 0.0255 0.0652 0.7500 0.7500 0.7476 0.7366 0.3020 0.2407 0.8571 0.8571 0.8571 0.8065 0.8571 0.8571 0.8571 0.8571 0.7912 0.8571 0.4466 0.8571 0.3454 0.8571 0.6296 0.8157 0.8571 0.2232 0.4786 0.8571 0.8571 0.7176 0.5089 0.8571 0.6309 0.3995 0.8571 0.8571 0.2634 0.4649 0.8571 0.2954 0.8571 0.8571 0.8093 0.7789 0.6025 0.3654 0.4820 0.5905 0.5964 0.4256 0.8516 0.8564 0.5881 0.8352 0.8571 0.5950 0.8571 0.4065 0.4582 0.7013 0.6764 0.5106 0.4962 0.0497 0.1224 0.8571 0.8571 0.8556 0.8483 0.4638 0.3880 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 6 6 6 7 6 7 6 6 6 8 6 35 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2022.88467 6065.80714 8066.72888 0.99982 -0.01877 0.00001 0.01877 0.99982 0.00000 -0.00001 -0.00000 1.00000 1 0.04282 0.01428 0.01074 0.89216 0.29753 0.22373 68.98 105.33 144.28 191.53 205.13 240.74 290.79 317.74 321.27 357.10 417.40 486.69 528.87 572.58 620.85 768.87 815.65 897.90 913.58 925.10 1072.81 1110.49 1213.59 1239.68 1347.39 1416.52 1432.72 1466.90 1585.26 1618.41 1625.68 1675.74 1692.23 1696.90 1760.91 1884.64 1985.65 2043.03 2053.51 2147.90 2168.94 2228.25 2257.09 2263.69 2310.21 2328.19 2330.12 2344.11 2352.85 2389.12 2479.16 2522.86 2655.29 2834.91 4559.77 4634.00 4635.75 4712.30 4726.07 4746.56 4825.46 4896.63 4982.83 0.185962 0.198432 0.199376 0.145514 -3137.383882 -3137.371413 -3137.370469 -3137.424330 1.806507D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1cc(cn2c1nc(c2C=O)C)Br C36244282 RHF 6-31G(d) (6D,10F) C1 251.989824 |X|Y|Z| 55.527256 34.366749 9.043748 25.842293 9 6 7 7 2 |36.858105| |12.671769|36.858105| |7.556969|14.099004|36.858105| |4.978722|7.892932|13.339429|36.858105| |4.422442|6.789770|7.901725|14.205399|36.858105| |5.049129|7.886172|6.969356|8.176183|13.928797|53.358707| |7.556375|13.319669|8.007253|6.955671|7.970752|19.057549|36.858105| |6.412509|7.722405|5.245737|4.716757|5.429779|11.695679|14.510986|53.358707| |4.453886|5.400610|4.269908|4.267034|5.365662|11.794710|8.966696|19.294486|36.858105| |4.043344|5.338762|4.638476|5.168968|7.549327|18.535282|8.639231|11.553918|13.818945|36.858105| |3.110315|3.894986|3.663120|4.284782|6.109936|10.315217|5.285745|7.068436|7.377240|13.121536|36.858105| |2.706016|3.220820|3.004977|3.379206|4.417560|7.170342|4.185592|5.987223|6.240515|8.106024|15.940318|73.516695| |3.533142|3.894761|3.217741|3.197644|3.814134|7.067995|5.366657|10.506887|12.738648|7.362942|5.822067|10.648588|36.858105| |3.535193|4.600578|6.630169|10.082234|6.789539|6.350633|4.116062|4.374938|3.036789|3.574788|3.302345|4.874444|2.457638|2539.412838| |17.592132|8.896101|7.205929|4.683984|3.943229|5.693527|5.557341|6.430405|3.583640|3.382654|2.720259|4.244356|2.944833|121.412270|0.500000| |17.574117|8.902648|5.904414|4.292962|3.985489|6.331780|6.782187|8.784647|4.480244|3.921516|3.032371|4.762397|3.656249|107.275589|0.300204|0.500000| |17.574251|8.902685|5.903681|4.292696|3.985565|6.332515|6.783323|8.786525|4.480965|3.922004|3.032575|4.762733|3.656796|107.265196|0.300203|0.303311|0.500000| |6.904919|9.020056|17.752738|8.821629|5.664073|6.813535|5.652167|5.692725|3.473704|3.677860|3.043304|4.572499|2.753304|219.334132|0.217320|0.150736|0.150708|0.500000| |3.544648|4.918171|5.598730|8.966194|17.828917|12.382313|5.711218|6.015915|4.691238|6.803377|6.662767|8.437991|3.536640|219.134656|0.089834|0.090921|0.090923|0.123842|0.500000| |2.940510|3.731222|3.715457|4.627012|6.822312|9.577045|4.756489|5.920127|5.468450|8.808036|17.425931|17.135784|4.390126|126.116224|0.073021|0.078610|0.078612|0.086271|0.242003|0.500000| |3.477517|3.693133|3.041774|2.965235|3.432580|6.144319|4.856185|9.397598|8.987701|5.819415|4.753189|8.679974|17.563061|78.655030|0.080797|0.104113|0.098476|0.073352|0.088139|0.104784|0.500000| |3.009628|3.361067|2.902513|2.983238|3.614681|6.392653|4.470649|7.714271|8.899322|6.934425|6.537552|13.789033|17.666845|80.274827|0.071573|0.085529|0.085539|0.069595|0.097015|0.132138|0.299665|0.500000| |3.477421|3.693073|3.041723|2.965214|3.432644|6.144657|4.856196|9.396944|8.987885|5.819946|4.753385|8.680394|17.563083|78.653797|0.080796|0.098456|0.104125|0.073351|0.088142|0.104785|0.302580|0.299671|0.500000| 3136.490885 -9740.743691 2498.159234 -166.304991 -4272.398563 1132.614111 -3139.784452 2.001050 4038000000000002 42313D3A355EFFFE 41C1834752A9A698 40A40A0000000001 3FF0000000000000 4163F67E1FFFFFFF