Version2.4 2021-04-30T13:47:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1N(C)C(=O)c2cc(cnc2N)Br C50708614 RHF 6-31G(d) (6D,7F) Cc1ccccc1N(C)C(=O)c2cc(cnc2N)Br C01[X(C14H14Br1N3O1)] 93 C1 328 Brc1cnc(c(c1)C(=O)N(c1ccccc1C)C)N Brc1cnc(c(c1)C(=O)N(c1ccccc1C)C)N CN(C(=O)c1cc(Br)cnc1N)c2ccccc2C InChIKey=QVTCVNGLPBBYSP-UHFFFAOYSA-N InChI=1S/C14H14BrN3O/c1-9-5-3-4-6-12(9)18(2)14(19)11-7-10(15)8-17-13(11)16/h3-8H,1-2H3,(H2,16,17) InChI=1/C14H14BrN3O/c1-9-5-3-4-6-12(9)18(2)14(19)11-7-10(15)8-17-13(11)16/h3-8H,1-2H3,(H2,16,17)/f/h16H2 Cc1ccccc1N(C)C(=O)c2cc(cnc2N)Br C01[X(C14H14Br1N3O1)] 93 C01 328 Brc1cnc(c(c1)C(=O)N(c1ccccc1C)C)N Br[C]1[CH][N][C]([C]([CH]1)C(=O)N([C]1[CH][CH][CH][CH][C]1C)C)[NH2] C[C]1[CH][CH][CH][CH][C]1N(C)C(=O)[C]2[CH][C](Br)[CH][N][C]2N InChIKey=QVTCVNGLPBBYSP-UHFFFAOYSA-N InChI=1S/C14H14BrN3O/c1-9-5-3-4-6-12(9)18(2)14(19)11-7-10(15)8-17-13(11)16/h3-8H,1-2H3,(H2,16,17) InChI=1/C14H14BrN3O/c1-9-5-3-4-6-12(9)18(2)14(19)11-7-10(15)8-17-13(11)16/h3-8H,1-2H3,(H2,16,17)/f/h16H2 1733.1379000593 -3346.4245637 1-A 7853.3023 81 247 328 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07156 -64.48292 -58.62247 -58.62060 -58.62045 -20.53485 -15.60251 -15.56857 -15.56742 -11.36643 -11.33538 -11.29651 -11.29098 -11.28294 -11.27378 -11.27129 -11.25597 -11.24570 -11.23652 -11.23522 -11.23306 -11.23193 -11.22585 -9.73112 -7.48041 -7.47164 -7.47138 -3.21939 -3.21519 -3.21494 -3.20470 -3.20469 -1.40667 -1.30691 -1.26658 -1.20704 -1.15542 -1.12691 -1.06946 -1.05175 -1.01775 -0.97676 -0.96840 -0.94255 -0.90598 -0.86557 -0.83499 -0.81652 -0.76712 -0.73434 -0.72896 -0.70462 -0.69457 -0.67050 -0.66462 -0.64708 -0.62131 -0.61809 -0.61268 -0.60035 -0.59182 -0.58654 -0.58018 -0.57525 -0.56920 -0.54914 -0.54818 -0.53378 -0.50284 -0.49666 -0.49395 -0.49324 -0.44353 -0.43264 -0.42516 -0.41174 -0.39651 -0.39038 -0.33647 -0.32874 -0.30898 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09379 0.13226 0.13840 0.14343 0.16598 0.20864 0.21736 0.24031 0.26088 0.26447 0.28755 0.29289 0.29543 0.30015 0.31612 0.32536 0.32917 0.33190 0.34020 0.34620 0.35044 0.35501 0.37696 0.39401 0.40908 0.42333 0.42955 0.45729 0.46333 0.47808 0.49993 0.50740 0.52585 0.54512 0.54886 0.55652 0.56877 0.60628 0.62970 0.63559 0.64929 0.66179 0.66618 0.67757 0.68159 0.68992 0.69478 0.70314 0.71863 0.73391 0.74175 0.74670 0.75063 0.76457 0.77163 0.77732 0.78127 0.78783 0.80393 0.82209 0.82670 0.83253 0.84213 0.84353 0.85263 0.86783 0.87689 0.88649 0.89909 0.91827 0.92620 0.93057 0.95463 0.96311 0.96513 0.97270 0.99430 0.99793 1.01072 1.02067 1.02591 1.04262 1.05263 1.06887 1.08550 1.08999 1.09504 1.10382 1.10926 1.11558 1.11855 1.12816 1.14133 1.15032 1.16240 1.16352 1.16886 1.18006 1.19289 1.20698 1.20930 1.21733 1.22287 1.23860 1.25205 1.25954 1.26931 1.28028 1.29125 1.30030 1.30736 1.32774 1.34451 1.36475 1.37587 1.40226 1.41975 1.42634 1.43381 1.46973 1.48575 1.49032 1.49693 1.51160 1.51779 1.55936 1.60506 1.60979 1.63453 1.64421 1.66720 1.68162 1.69163 1.70087 1.72421 1.72693 1.73874 1.74924 1.76232 1.77842 1.78579 1.79141 1.81642 1.84082 1.85469 1.91879 1.96828 1.99082 2.00872 2.03057 2.06858 2.07758 2.09947 2.11266 2.11808 2.13190 2.15419 2.16385 2.17898 2.18589 2.19695 2.21461 2.22592 2.23150 2.24566 2.25071 2.28017 2.29414 2.31346 2.31886 2.34630 2.36095 2.41107 2.41420 2.45134 2.45800 2.46980 2.48766 2.50338 2.51227 2.52489 2.52889 2.56250 2.56765 2.57705 2.58718 2.61223 2.62811 2.63482 2.65617 2.66052 2.67042 2.68865 2.70095 2.72451 2.74825 2.78981 2.80088 2.81989 2.84286 2.89094 2.91153 2.93361 2.94673 2.95472 2.97183 3.00398 3.03351 3.04934 3.05332 3.08128 3.09962 3.11316 3.14765 3.15726 3.17849 3.21052 3.22555 3.27124 3.29236 3.37373 3.42806 3.50305 3.56391 3.63026 3.81976 3.84093 4.32847 4.48709 4.50983 4.52108 4.53919 4.54983 4.58070 4.60140 4.64490 4.69729 4.72374 4.77603 4.82718 4.84659 4.86164 4.99350 5.13553 5.19170 9.27293 74.48401
10.95984
-1.5932 -1.3218 1.5739 2.6006 |XX|YY|ZZ|XY|XZ|YZ| -121.1068 -120.9491 -122.9918 3.9418 -3.5924 2.3509
|XX|YY|ZZ|XY|XZ|YZ| 0.5758 0.7334 -1.3092 3.9418 -3.5924 2.3509
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 51.8575 -15.7517 7.6372 35.8000 -18.7718 5.7704 34.5603 -15.3722 -16.4836 -23.5768
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -6777.3513 -1580.0963 -567.6420 -143.2192 1.1472 -220.9067 -74.4311 6.7959 -1.4180 -1539.7366 -1333.6967 -382.4253 89.5526 12.2925 -58.3095
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72.0784 34.3887 109.1728 60.5844 255.5546 116.8675 38.9034 128.0399 49.5324 0.7435 0.7484 0.7430 0.7439 0.6829 0.6545 0.2359 0.7075 0.7305 0.7334 0.6184 0.4798 0.3354 0.3811 0.2644 0.7293 0.5520 0.7333 0.7486 0.5741 0.5358 0.7219 0.5291 0.2605 0.6333 0.2728 0.5204 0.4799 0.5460 0.1488 0.3154 0.0452 0.2582 0.3920 0.4971 0.5863 0.0895 0.5241 0.1786 0.6337 0.7278 0.7171 0.1093 0.6452 0.6861 0.2462 0.0828 0.2910 0.7225 0.5648 0.5356 0.1193 0.4219 0.7108 0.3080 0.1745 0.3974 0.1113 0.3375 0.7023 0.5192 0.2956 0.3466 0.4725 0.6304 0.1075 0.2480 0.5937 0.7395 0.7497 0.7038 0.7461 0.7483 0.1702 0.6387 0.7499 0.7458 0.7339 0.2291 0.0073 0.0278 0.7344 0.7309 0.4252 0.5784 0.6958 0.6409 0.6281 0.1196 0.2844 0.2704 0.1416 0.6920 0.8529 0.8561 0.8526 0.8531 0.8115 0.7912 0.3818 0.8287 0.8443 0.8462 0.7642 0.6485 0.5023 0.5519 0.4182 0.8434 0.7113 0.8461 0.8562 0.7294 0.6978 0.8385 0.6921 0.4133 0.7755 0.4286 0.6845 0.6486 0.7063 0.2591 0.4795 0.0865 0.4104 0.5632 0.6640 0.7392 0.1643 0.6878 0.3030 0.7758 0.8424 0.8353 0.1971 0.7843 0.8138 0.3951 0.1529 0.4508 0.8389 0.7219 0.6976 0.2132 0.5934 0.8310 0.4710 0.2971 0.5688 0.2004 0.5047 0.8251 0.6835 0.4564 0.5148 0.6418 0.7733 0.1941 0.3975 0.7450 0.8502 0.8570 0.8261 0.8546 0.8560 0.2910 0.7796 0.8571 0.8544 0.8465 0.3729 0.0146 0.0541 0.8469 0.8445 0.5967 0.7329 0.8206 0.7811 0.7716 0.2136 0.4429 0.4256 0.2481 0.8180
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 28 29 30 31 32 33 6 6 6 6 6 6 6 7 6 6 8 6 6 6 6 7 6 7 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 78.91834 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
3098.8532 12310.8828 14278.8953 0.99949 0.03185 -0.00113 -0.03182 0.99936 0.01640 0.00165 -0.01636 0.99986 1 0.02795 0.00704 0.00607 0.58239 0.14660 0.12639 38.65 44.54 89.97 94.91 164.31 173.72 192.58 219.94 223.97 248.63 283.78 376.77 405.34 437.26 468.95 498.29 522.77 553.59 630.74 693.97 720.88 740.39 754.76 804.98 845.57 859.22 870.74 908.23 969.71 1009.99 1020.19 1135.54 1161.10 1192.53 1214.81 1252.80 1281.87 1310.96 1404.87 1414.41 1543.56 1559.65 1569.64 1602.77 1607.41 1637.45 1656.06 1675.92 1686.21 1728.48 1757.18 1764.82 1799.02 1813.75 1832.21 1889.84 1914.62 1921.55 2013.05 2050.29 2057.54 2113.77 2212.24 2252.11 2253.67 2312.55 2322.71 2336.58 2348.93 2365.91 2369.61 2400.39 2412.18 2536.44 2563.69 2575.58 2605.21 2627.11 2742.49 4619.07 4633.36 4699.43 4728.75 4735.06 4822.84 4828.28 4841.14 4856.76 4876.64 4878.57 4903.18 5487.42 5658.24 0.279055 0.295775 0.296719 0.232364 -3346.145509 -3346.128789 -3346.127845 -3346.192200 2.158477D-04
MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1ccccc1N(C)C(=O)c2cc(cnc2N)Br C50708614 RHF 6-31G(d) (6D,10F) C1 319.032023 |X|Y|Z| 37.771081 20.758917 77.436051
39.303911 14 6 7 12 2
|36.858105| |12.614546|36.858105| |7.559305|13.705577|36.858105| |5.010153|7.870745|13.760146|36.858105| |4.419701|6.802819|7.950040|13.768077|36.858105| |5.005257|7.889619|6.921190|7.975343|13.769696|36.858105| |7.522152|13.679201|7.989689|6.887992|7.924338|13.756113|36.858105| |6.564533|7.771010|5.138673|4.534173|5.137619|7.831828|13.262194|53.358707| |5.065555|5.589002|4.160009|3.820480|4.333794|6.062986|7.765589|17.779978|36.858105| |5.630066|5.917512|4.261696|3.804373|4.210717|5.808123|7.947225|19.038138|7.597334|36.858105| |5.291594|5.734616|4.364526|3.946190|4.320381|5.661881|7.117750|11.570455|5.314521|15.801526|73.516695| |4.385296|4.212121|3.256434|2.946057|3.193735|4.085339|5.047711|10.514146|6.420947|12.699865|14.455195|36.858105| |4.345007|3.889295|3.030564|2.692245|2.836049|3.503008|4.359659|8.577878|6.172266|7.565821|9.718170|13.810696|36.858105| |3.368688|3.039334|2.488099|2.252195|2.359698|2.813689|3.316184|5.928086|4.464671|5.038420|7.295993|7.965366|13.775118|36.858105| |2.872745|2.680544|2.248530|2.078669|2.200975|2.601555|2.956459|5.118934|3.749624|4.516830|6.935239|7.003378|8.045599|13.819702|36.858105| |2.874254|2.764556|2.324950|2.176961|2.340027|2.791912|3.121531|5.401809|3.774584|5.074411|8.056082|7.958628|6.925143|8.038759|14.470713|53.358707| |3.386142|3.326667|2.727387|2.546355|2.777175|3.422999|3.896280|7.067288|4.588206|7.533064|11.602660|13.460450|7.972965|6.992439|8.342800|19.563883|36.858105| |3.095971|3.175985|2.680770|2.571860|2.854733|3.484944|3.761656|6.342901|3.989870|6.577282|11.982796|7.853371|5.217934|4.666548|5.446307|11.366258|14.014442|53.358707| |2.951348|2.607486|2.196594|1.983543|2.035708|2.348530|2.726038|4.554731|3.581757|3.543469|5.376871|4.589588|6.652286|10.064920|6.670641|6.316762|4.126995|4.341434|2539.412838| |17.557118|8.858265|5.961452|4.329358|3.971288|4.565870|6.607594|8.715390|4.702110|6.376539|11.231098|4.961201|4.787633|3.670386|3.149814|4.336255|3.809737|4.710517|105.767583|0.500000| |17.554940|8.815641|5.814975|4.258501|3.943764|4.584900|6.731298|9.229518|5.815693|5.533096|8.489834|4.610843|4.917190|3.744323|3.070452|4.061323|3.458566|4.158619|114.161443|0.301774|0.500000| |17.586703|8.873244|7.299787|4.771642|3.971952|4.176828|5.569982|6.540142|4.007162|4.289100|7.450570|3.543145|3.569491|2.911203|2.519840|3.408743|2.869969|3.624142|90.331583|0.301896|0.302084|0.500000| |7.039373|8.937748|17.709834|8.943283|5.657277|4.976399|5.669200|5.664518|3.508958|3.617176|6.615537|2.896085|2.761523|2.313160|2.090036|2.910575|2.461094|3.274518|71.097751|0.155700|0.150593|0.225788|0.500000| |4.093540|5.621493|8.926554|17.715595|8.911504|5.658096|4.959695|4.913915|3.160780|3.143696|5.832570|2.530807|2.341071|2.001038|1.862460|2.646263|2.236050|3.090456|60.931323|0.100489|0.098698|0.113752|0.216162|0.500000| |3.537523|4.915837|5.645594|8.899065|17.721747|8.920797|5.641504|5.678160|3.706196|3.571079|6.545286|2.824815|2.515872|2.140572|2.026759|2.944570|2.532259|3.600232|63.321432|0.090465|0.089877|0.090428|0.124237|0.214074|0.500000| |4.089444|5.634459|4.976818|5.657113|8.908604|17.713054|8.955591|9.870862|6.147174|5.706880|9.666232|4.175488|3.499648|2.847931|2.683655|3.982736|3.605231|5.111066|79.788642|0.107540|0.108346|0.096113|0.107918|0.124147|0.214666|0.500000| |5.441376|5.517509|4.125387|3.650127|3.910288|5.043219|6.582215|12.272974|17.554974|6.006870|7.963448|5.446452|5.939263|4.401824|3.548455|4.653757|3.966283|4.631658|129.173589|0.134004|0.191777|0.120805|0.099545|0.085079|0.092931|0.134042|0.500000| |4.158329|4.365951|3.411642|3.191079|3.609317|4.820337|5.690037|12.347060|17.677243|7.208036|8.912678|7.403756|7.230237|5.288246|4.440153|6.042748|5.341997|6.033955|136.870124|0.112782|0.130748|0.094362|0.082207|0.075381|0.088980|0.143591|0.300390|0.500000| |4.386375|5.210670|4.151587|4.039410|4.822702|6.828659|7.400038|12.466440|17.614667|5.880563|8.138492|4.919917|4.613979|3.620825|3.182501|4.428222|3.870965|4.848397|102.963990|0.110838|0.133705|0.100453|0.095974|0.092875|0.116562|0.204356|0.301831|0.302584|0.500000| |5.142254|4.367008|3.317730|2.871329|2.968380|3.650018|4.726286|9.214242|6.944370|6.960584|8.998709|8.932198|17.753172|8.944911|5.695724|6.781106|5.645579|5.703675|217.957696|0.151661|0.175474|0.115075|0.084302|0.068947|0.072134|0.098317|0.209377|0.204767|0.138551|0.500000| |2.497653|2.334619|1.998910|1.860973|1.959549|2.272650|2.536227|4.233830|3.145743|3.600293|5.713959|5.020565|5.684133|8.924727|17.725042|12.730261|5.886264|6.004828|217.839708|0.075248|0.073901|0.062081|0.052121|0.046825|0.050620|0.065106|0.084094|0.101514|0.076240|0.124594|0.500000| |2.695578|2.739613|2.369887|2.289308|2.514309|2.974858|3.151892|5.101797|3.323804|4.918575|9.120144|5.811283|4.355910|4.183219|5.151405|10.864834|9.581144|26.041550|101.291970|0.083243|0.073905|0.065783|0.059921|0.057015|0.065676|0.088614|0.080870|0.102072|0.084059|0.099082|0.122415|0.500000| |3.361084|3.525051|2.971627|2.856837|3.185650|3.910543|4.208214|6.853911|4.033136|7.411964|15.891805|7.254292|4.802768|4.101041|4.467542|8.264037|9.453512|26.030529|99.377127|0.105716|0.089552|0.079807|0.073370|0.069512|0.081323|0.115825|0.095051|0.118543|0.100962|0.112285|0.102704|0.312736|0.500000|
3345.077957 -11430.223045 3198.917674 -195.549983 -5081.777397 1733.138025 -3348.639373 2.001065 BCF2000000000002 42EA176356F772FD 42749D8A8A3EC650 4112D34000000000 37A16C2614EA0801 42304EC65FBBFFFF