Version2.4 2021-04-30T14:29:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH2+][C@@H](c1ccc(cn1)Br)c2cc(ccc2Br)Br C61862134 RHF 6-31G(d) (6D,7F) CC[NH2+][C@@H](c1ccc(cn1)Br)c2cc(ccc2Br)Br C01[X(C14H14Br3N2)] 93 C1 358 CC[NH2+][C@H](c1cc(Br)ccc1Br)c1ccc(cn1)Br CC[NH2+][C@H](c1cc(Br)ccc1Br)c1ccc(cn1)Br CC[NH2+][C@@H](c1ccc(Br)cn1)c2cc(Br)ccc2Br InChIKey=GVPKTCZQRICREY-CQSZACIVSA-O InChI=1S/C14H13Br3N2/c1-2-18-14(13-6-4-10(16)8-19-13)11-7-9(15)3-5-12(11)17/h3-8,14,18H,2H2,1H3/p+1/t14-/m1/s1 InChI=1/C14H13Br3N2/c1-2-18-14(13-6-4-10(16)8-19-13)11-7-9(15)3-5-12(11)17/h3-8,14,18H,2H2,1H3/p+1/t14-/m1/s1/fC14H14Br3N2/h18H/q+1 CC[NH2+][C@@H](c1ccc(cn1)Br)c2cc(ccc2Br)Br C01[X(C14H14Br3N2)] 93 C01 358 CC[NH2+][C@H](c1cc(Br)ccc1Br)c1ccc(cn1)Br CC[NH2][C@H]([C]1[CH][C]([CH][CH][C]1Br)Br)[C]1[CH][CH][C]([CH][N]1)Br CC[NH2][C@@H]([C]1[CH][CH][C](Br)[CH][N]1)[C]2[CH][C](Br)[CH][CH][C]2Br InChIKey=KHTDMFXKJOEAEV-CQSZACIVSA-N InChI=1S/C14H14Br3N2/c1-2-18-14(13-6-4-10(16)8-19-13)11-7-9(15)3-5-12(11)17/h3-8,14H,2,18H2,1H3/t14-/m1/s1 InChI=1/C14H14Br3N2/c1-2-18-14(13-6-4-10(16)8-19-13)11-7-9(15)3-5-12(11)17/h3-8,14H,2,18H2,1H3/t14-/m1/s1 2641.1977651431 -8356.6755554 1-A 12094.0357 108 250 358 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.20760 -490.17798 -490.17231 -64.61849 -64.58936 -64.58367 -58.75735 -58.75554 -58.75534 -58.72898 -58.72691 -58.72682 -58.72326 -58.72124 -58.72113 -15.84236 -15.72339 -11.46421 -11.43991 -11.43943 -11.43551 -11.42627 -11.42290 -11.41889 -11.40852 -11.39811 -11.38693 -11.38668 -11.38133 -11.37846 -11.36976 -9.86600 -9.83778 -9.83206 -7.61479 -7.60629 -7.60600 -7.58742 -7.58159 -7.57782 -7.57781 -7.57219 -7.57215 -3.35376 -3.34968 -3.34936 -3.33941 -3.33940 -3.32659 -3.32191 -3.32188 -3.32070 -3.31614 -3.31608 -3.31070 -3.31070 -3.30514 -3.30513 -1.48865 -1.42409 -1.32717 -1.25387 -1.24199 -1.22163 -1.19432 -1.17560 -1.14324 -1.12730 -1.08321 -1.06133 -1.03282 -1.01468 -0.99343 -0.95862 -0.94217 -0.93556 -0.84917 -0.84164 -0.82977 -0.81063 -0.79850 -0.78778 -0.77298 -0.76913 -0.75564 -0.74091 -0.71796 -0.70929 -0.69908 -0.68477 -0.68262 -0.67130 -0.66677 -0.66391 -0.65394 -0.63858 -0.60883 -0.59034 -0.57450 -0.57296 -0.55306 -0.53349 -0.52189 -0.51842 -0.51750 -0.48664 -0.46091 -0.44753 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.03556 -0.01718 -0.01313 -0.00331 0.03305 0.05544 0.06698 0.06932 0.10178 0.11090 0.12584 0.14279 0.15344 0.16071 0.17389 0.17562 0.18357 0.18736 0.19024 0.20031 0.20123 0.20772 0.21722 0.21760 0.23304 0.24488 0.25762 0.27590 0.28021 0.29789 0.31159 0.32224 0.34407 0.35231 0.36497 0.36880 0.37541 0.40088 0.40575 0.44949 0.48436 0.49020 0.50288 0.51140 0.52245 0.52430 0.53104 0.53729 0.54045 0.54476 0.54967 0.55642 0.55915 0.56211 0.56609 0.56764 0.57611 0.57782 0.58386 0.58520 0.58741 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2.34739 2.36195 2.37963 2.38455 2.41560 2.43618 2.45972 2.46854 2.48671 2.49085 2.49662 2.50287 2.51829 2.54368 2.54938 2.59143 2.63486 2.66683 2.71351 2.72900 2.75448 2.77950 2.82425 2.83501 2.86373 2.87307 2.90100 2.91266 2.92401 2.94235 2.97121 2.98812 3.00389 3.01152 3.06023 3.08958 3.14014 3.15290 3.32958 3.35839 3.61855 3.65887 4.20933 4.34062 4.36959 4.37943 4.39853 4.41864 4.46857 4.49486 4.57553 4.60263 4.64197 4.65730 4.69144 4.80810 4.92061 4.99958 9.16654 9.17331 9.19528 74.37556 74.40434 75.39951 11.21018 2.3770 -7.4650 1.4984 7.9764 |XX|YY|ZZ|XY|XZ|YZ| -117.3677 -115.2670 -134.5808 0.2854 3.7440 -9.9805 |XX|YY|ZZ|XY|XZ|YZ| 5.0374 7.1382 -12.1756 0.2854 3.7440 -9.9805 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 2.7103 -34.9217 -6.0029 31.5011 43.5066 -13.6227 -25.2287 -10.8872 37.7158 -9.2437 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -6709.8092 -3705.6166 -783.0257 -36.7503 -60.8027 -156.6251 -23.9005 14.3960 56.6444 -1869.8841 -1333.1702 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142.1504 58.9202 29.4433 25.2963 0.7457 0.7304 0.7500 0.7483 0.7482 0.7490 0.7499 0.7419 0.3694 0.7230 0.7041 0.5769 0.2744 0.1282 0.0947 0.7074 0.1889 0.7491 0.7066 0.7281 0.4819 0.7398 0.6185 0.1612 0.6819 0.3423 0.7299 0.6155 0.6003 0.0772 0.1586 0.5249 0.2239 0.7498 0.1253 0.3940 0.2154 0.7445 0.3584 0.3377 0.7417 0.6949 0.7228 0.5597 0.2157 0.5718 0.7247 0.7499 0.4587 0.1120 0.2533 0.0672 0.3561 0.5078 0.1552 0.0499 0.1710 0.1527 0.4935 0.3904 0.7095 0.5554 0.6339 0.2974 0.7251 0.7190 0.6267 0.6694 0.3271 0.7033 0.7358 0.6508 0.5150 0.4532 0.4493 0.5418 0.7454 0.7496 0.3935 0.0057 0.5370 0.4166 0.4817 0.0822 0.6637 0.4391 0.7419 0.3320 0.1993 0.1988 0.2525 0.0819 0.3656 0.8544 0.8442 0.8571 0.8560 0.8559 0.8565 0.8571 0.8518 0.5396 0.8392 0.8263 0.7317 0.4307 0.2273 0.1730 0.8286 0.3178 0.8565 0.8281 0.8426 0.6504 0.8504 0.7643 0.2777 0.8109 0.5100 0.8439 0.7620 0.7503 0.1433 0.2737 0.6884 0.3658 0.8570 0.2227 0.5653 0.3545 0.8535 0.5277 0.5049 0.8517 0.8200 0.8391 0.7177 0.3549 0.7276 0.8404 0.8571 0.6289 0.2015 0.4042 0.1259 0.5252 0.6735 0.2686 0.0951 0.2921 0.2650 0.6609 0.5616 0.8301 0.7141 0.7760 0.4584 0.8407 0.8365 0.7705 0.8020 0.4929 0.8258 0.8478 0.7885 0.6799 0.6237 0.6200 0.7028 0.8541 0.8569 0.5648 0.0113 0.6987 0.5882 0.6502 0.1519 0.7979 0.6102 0.8518 0.4985 0.3323 0.3316 0.4032 0.1513 0.5355 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 7 1 1 6 1 6 6 6 6 6 7 35 6 6 6 6 6 6 35 35 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 78.91834 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9224.3346 16677.3247 23842.5102 0.99991 0.01331 0.00346 -0.01317 0.99925 -0.03633 -0.00394 0.03628 0.99933 1 0.00939 0.00519 0.00363 0.19565 0.10822 0.07569 34.35 43.17 70.28 81.29 113.09 121.74 134.10 169.62 187.64 262.82 285.75 321.30 331.59 374.56 401.42 437.48 468.04 494.16 523.08 567.54 637.11 677.67 690.96 738.74 798.92 820.30 933.63 991.71 1009.51 1077.60 1088.96 1174.61 1204.79 1228.73 1293.23 1344.61 1384.87 1391.22 1426.93 1463.84 1504.37 1545.18 1563.07 1586.64 1611.23 1616.32 1630.43 1638.57 1706.80 1724.05 1747.62 1765.55 1774.87 1810.77 1815.63 1861.63 1893.57 1920.79 2011.84 2036.22 2079.54 2096.69 2152.02 2196.53 2207.34 2222.66 2266.13 2277.65 2308.66 2350.96 2354.55 2358.75 2372.02 2384.34 2520.53 2548.43 2559.29 2562.23 2576.53 4632.02 4727.63 4731.25 4761.42 4771.91 4826.24 4879.53 4903.15 4912.27 4914.77 4922.50 4931.73 5212.20 5361.85 0.276224 0.293856 0.294801 0.226045 -8356.399331 -8356.381699 -8356.380755 -8356.449510 2.306054D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC[NH2+][C@@H](c1ccc(cn1)Br)c2cc(ccc2Br)Br C61862134 RHF 6-31G(d) (6D,10F) C1 446.870707 |X|Y|Z| 85.708978 63.785013 26.100838 52.255636 13 6 7 12 1 |36.858105| |12.536176|36.858105| |7.673088|12.684932|53.358707| |7.176797|9.204834|25.578109|0.500000| |7.123111|9.261031|25.715666|0.323550|0.500000| |4.925276|7.477858|17.177821|0.259334|0.255359|36.858105| |4.697860|7.339646|12.441135|0.183808|0.209821|17.660291|0.500000| |4.290739|6.011815|10.605218|0.215394|0.160549|12.534064|0.247350|36.858105| |3.408504|4.519181|6.994179|0.138143|0.116994|7.533545|0.196019|13.788541|36.858105| |2.968536|3.680726|5.431442|0.113018|0.093450|5.034143|0.130745|8.027724|13.752630|36.858105| |3.045606|3.623687|5.331747|0.117685|0.091381|4.516250|0.112013|7.056071|8.001451|13.779255|36.858105| |3.651639|4.318276|6.593110|0.157028|0.109426|5.233421|0.121455|8.363215|7.010556|7.991857|13.755401|36.858105| |4.502143|5.741540|9.819529|0.247190|0.149964|7.910711|0.163989|14.426666|8.021167|6.911558|8.047560|14.425419|53.358707| |2.443801|2.742650|3.895208|0.085466|0.069707|3.125657|0.080351|4.161254|4.608861|6.682760|10.137169|6.714209|6.345800|2539.412838| |3.869127|5.002173|10.497680|0.187743|0.213512|12.507228|0.248149|7.417456|5.658288|4.160273|3.778124|4.245165|7.802012|94.438784|36.858105| |3.245208|3.922472|7.555574|0.155645|0.150236|7.502146|0.159235|6.521684|5.320208|4.223967|3.950107|4.416506|7.639233|99.952035|13.721469|36.858105| |2.724665|3.138597|5.625763|0.115394|0.118142|4.996702|0.118160|4.435266|3.944963|3.345252|3.162191|3.423009|5.483723|85.652879|7.910944|13.762539|36.858105| |2.607274|2.965110|5.163458|0.101731|0.113822|4.411543|0.110934|3.693957|3.341394|2.829388|2.649806|2.837981|4.521021|73.512813|6.815305|7.927719|13.793562|36.858105| |2.898286|3.354767|5.863702|0.109262|0.135175|4.994804|0.131069|3.830537|3.414429|2.805400|2.592310|2.787525|4.548790|71.145633|7.869064|6.879979|7.973771|13.755448|36.858105| |3.552119|4.373036|8.175981|0.141693|0.191510|7.513992|0.196303|4.954379|4.196841|3.267391|2.977536|3.252892|5.576854|78.747042|13.659689|7.984081|6.931101|7.967491|13.804646|36.858105| |3.896724|4.796585|7.686836|0.124337|0.187617|6.033702|0.191810|4.100803|3.586665|2.848780|2.597654|2.806583|4.700384|70.367469|6.622024|4.579604|4.095253|4.611038|6.741160|10.004888|2539.412838| |2.256500|2.507808|4.231261|0.090084|0.086710|3.552373|0.086413|3.501912|3.275800|3.013345|2.950509|3.120599|4.622401|84.663778|4.601265|6.724514|10.106056|6.708753|4.608886|4.111405|99.168942|2539.412838| |17.567460|8.792504|9.392778|0.210698|0.172683|4.576653|0.115574|4.259469|3.348134|3.001161|3.198357|3.978008|6.572850|88.003729|3.684092|3.229022|2.710560|2.541178|2.744832|3.288590|115.183193|78.138035|0.500000| |17.593565|8.923798|7.592556|0.145033|0.144833|4.080343|0.113023|3.704013|3.095048|2.754769|2.813906|3.267501|5.217579|78.924926|3.262731|2.785179|2.382608|2.297809|2.543322|3.052259|116.792600|68.472255|0.302171|0.500000| |17.561843|8.784060|9.417980|0.175733|0.209437|4.540832|0.120916|3.778586|3.049592|2.649554|2.689948|3.173879|5.280049|74.630495|3.823234|3.189193|2.743299|2.689294|3.038059|3.682771|142.089882|76.633715|0.299856|0.302312|0.500000| |8.787615|17.634865|12.460602|0.181033|0.225031|6.892388|0.220836|5.233015|4.246458|3.412853|3.231072|3.650627|6.316780|84.960763|4.837298|3.685312|3.019723|2.941541|3.433747|4.528804|190.800206|81.289187|0.172345|0.211774|0.210202|0.500000| |8.796820|17.656080|12.414299|0.220260|0.181382|7.016967|0.192339|6.794299|5.180334|4.279404|4.244925|5.060513|8.992695|106.421067|4.566137|3.748531|2.977554|2.752186|3.027904|3.851447|137.028372|83.120450|0.210817|0.211696|0.172372|0.300570|0.500000| |3.149953|4.165035|6.310463|0.118858|0.110207|6.920817|0.206641|8.880447|17.733764|8.891826|5.665031|5.024890|7.758574|129.836132|5.565970|5.014012|3.875495|3.403012|3.554404|4.373179|129.980255|107.468298|0.083801|0.080537|0.079881|0.115157|0.127750|0.500000| |2.583861|3.129699|4.508401|0.092404|0.079921|4.082522|0.110711|5.675341|8.889437|17.751645|8.911160|5.664068|6.771115|217.687312|3.538600|3.605058|2.992927|2.583930|2.554966|2.905842|87.848422|94.118177|0.071996|0.067792|0.064865|0.082787|0.099288|0.213179|0.500000| |3.516743|3.895136|5.804769|0.142068|0.099501|4.276826|0.100951|5.888611|5.026366|5.661830|8.890575|17.751837|12.669090|219.094921|3.634365|3.824972|3.094789|2.596301|2.531669|2.888682|85.987340|99.319031|0.110468|0.088002|0.085296|0.091018|0.123744|0.108804|0.124092|0.500000| |3.199235|3.841337|7.178681|0.158041|0.134234|6.927362|0.145131|7.466597|6.028138|4.983409|4.823312|5.506693|9.377931|117.482448|8.898906|17.785701|8.981585|5.663513|4.961255|5.658789|129.214685|222.533512|0.090760|0.076688|0.085130|0.097380|0.106098|0.145867|0.114219|0.129398|0.500000| |2.297521|2.552109|4.279126|0.085218|0.093955|3.533752|0.090905|3.073713|2.847583|2.484252|2.346816|2.485051|3.847088|66.989604|4.925219|5.643023|8.920986|17.759282|8.923923|5.662975|130.697215|219.501421|0.062499|0.056992|0.066097|0.070557|0.066262|0.080708|0.064077|0.064122|0.124585|0.500000| |2.677273|3.025331|5.023823|0.093340|0.116789|4.083097|0.111776|3.215700|2.928721|2.455560|2.276859|2.425700|3.878156|63.879861|5.620684|4.959078|5.663686|8.919712|17.761360|8.940483|222.904528|130.290736|0.069852|0.066281|0.079085|0.087711|0.075626|0.085449|0.063065|0.061921|0.107723|0.214996|0.500000| 8354.871029 -25213.306073 6213.476104 -359.553788 -11004.512727 2641.197955 -8363.314772 2.001011 3D02000000000007 43336CF9758D1AF7 42B6EABC1E24B219 4104EDFFFFFFFFFE 3CCFFFFFFFFFFFFE 4203056150E00000