Version2.4 2021-04-30T03:57:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[C@H](c1cccs1)Nc2ccc(cc2Br)C#N C37302240 RHF 6-31G(d) (6D,7F) CC(C)[C@H](c1cccs1)Nc2ccc(cc2Br)C#N C01[X(C15H15Br1N2S1)] 96 C1 334 N#Cc1ccc(c(c1)Br)N[C@@H](c1cccs1)C(C)C N#Cc1ccc(c(c1)Br)N[C@@H](c1cccs1)C(C)C CC(C)[C@@H](Nc1ccc(cc1Br)C#N)c2sccc2 InChIKey=BRIQQUJUJDGEIM-OAHLLOKOSA-N InChI=1S/C15H15BrN2S/c1-10(2)15(14-4-3-7-19-14)18-13-6-5-11(9-17)8-12(13)16/h3-8,10,15,18H,1-2H3/t15-/m1/s1 InChI=1/C15H15BrN2S/c1-10(2)15(14-4-3-7-19-14)18-13-6-5-11(9-17)8-12(13)16/h3-8,10,15,18H,1-2H3/t15-/m1/s1 CC(C)[C@H](c1cccs1)Nc2ccc(cc2Br)C#N C01[X(C15H15Br1N2S1)] 96 C01 334 N#Cc1ccc(c(c1)Br)N[C@@H](c1cccs1)C(C)C N#C[C]1[CH][CH][C]([C]([CH]1)Br)N[C@@H](C1=[CH][CH]=CS1)C(C)C CC(C)[C@@H](N[C]1[CH][CH][C]([CH][C]1Br)C#N)c2sccc2 InChIKey=BRIQQUJUJDGEIM-OAHLLOKOSA-N InChI=1S/C15H15BrN2S/c1-10(2)15(14-4-3-7-19-14)18-13-6-5-11(9-17)8-12(13)16/h3-8,10,15,18H,1-2H3/t15-/m1/s1 InChI=1/C15H15BrN2S/c1-10(2)15(14-4-3-7-19-14)18-13-6-5-11(9-17)8-12(13)16/h3-8,10,15,18H,1-2H3/t15-/m1/s1 1879.2990731747 -3653.0361088 1-A 7910.5094 85 249 334 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08025 -91.98135 -64.49134 -58.63063 -58.62883 -58.62858 -15.59582 -15.56464 -11.32596 -11.30562 -11.30112 -11.28058 -11.27824 -11.27558 -11.27328 -11.27257 -11.26901 -11.25232 -11.24979 -11.24808 -11.24425 -11.22322 -11.21742 -9.73921 -8.99164 -7.48825 -7.47975 -7.47936 -6.67424 -6.67327 -6.67164 -3.22720 -3.22315 -3.22277 -3.21282 -3.21280 -1.28740 -1.22417 -1.19435 -1.17707 -1.10604 -1.08440 -1.04967 -1.01903 -0.99544 -0.98596 -0.94438 -0.93891 -0.87088 -0.85295 -0.80702 -0.77608 -0.75237 -0.74556 -0.73190 -0.70702 -0.67896 -0.65613 -0.63940 -0.63193 -0.61834 -0.60020 -0.58281 -0.57722 -0.57374 -0.55962 -0.55664 -0.54588 -0.54063 -0.53582 -0.52752 -0.52092 -0.50958 -0.49271 -0.48651 -0.47995 -0.47741 -0.46288 -0.44757 -0.43224 -0.42800 -0.35800 -0.35679 -0.34051 -0.30539 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10093 0.11189 0.12070 0.15701 0.17417 0.20083 0.21779 0.22459 0.23739 0.24461 0.24926 0.25855 0.27036 0.27869 0.28354 0.29205 0.29792 0.30377 0.30998 0.31562 0.32807 0.33855 0.34977 0.35489 0.36635 0.37474 0.38594 0.39072 0.39743 0.41495 0.42935 0.43866 0.44012 0.45788 0.46575 0.47376 0.50054 0.51741 0.53469 0.54405 0.57454 0.58816 0.60791 0.62546 0.62861 0.63807 0.63931 0.65292 0.65693 0.67643 0.68614 0.69431 0.69820 0.71166 0.71193 0.72283 0.72673 0.74170 0.75387 0.76049 0.77118 0.78249 0.79345 0.79550 0.80065 0.80659 0.82150 0.83044 0.83787 0.85843 0.86838 0.87498 0.87718 0.88721 0.90621 0.91190 0.91570 0.92411 0.93591 0.94820 0.96591 0.97877 0.98996 0.99891 1.00399 1.01905 1.02677 1.04106 1.04278 1.06239 1.07084 1.08320 1.08654 1.09249 1.10557 1.10645 1.11351 1.12369 1.13036 1.13471 1.13753 1.14830 1.16332 1.16535 1.17362 1.17613 1.19367 1.19921 1.21315 1.22059 1.22708 1.23562 1.24663 1.26282 1.26504 1.27710 1.28926 1.29871 1.30562 1.31909 1.33207 1.34565 1.37344 1.39648 1.41512 1.42234 1.43494 1.45628 1.45977 1.46906 1.51054 1.52072 1.56307 1.58951 1.60574 1.63145 1.67027 1.67640 1.68197 1.70422 1.71104 1.71752 1.72871 1.74881 1.78590 1.80120 1.80527 1.81881 1.82740 1.83601 1.84348 1.85417 1.89196 1.90183 1.93453 1.96412 2.00195 2.05084 2.05950 2.08143 2.09643 2.10224 2.10575 2.11874 2.13711 2.15701 2.17439 2.19029 2.19646 2.22265 2.25535 2.25872 2.28139 2.28557 2.29054 2.29677 2.31145 2.32826 2.35111 2.37341 2.38101 2.41261 2.42248 2.43766 2.44688 2.46248 2.47216 2.48396 2.51744 2.52866 2.55057 2.56845 2.58630 2.59218 2.60413 2.61477 2.61824 2.63341 2.65975 2.67595 2.74434 2.76467 2.79651 2.80380 2.83516 2.84534 2.87032 2.91424 2.94319 2.96505 2.98353 3.00673 3.01370 3.03822 3.05425 3.09401 3.10275 3.13401 3.16660 3.18299 3.21535 3.22000 3.26582 3.31925 3.41219 3.47643 3.62028 3.67102 3.85278 4.35782 4.47379 4.47978 4.50555 4.52822 4.53169 4.56502 4.61738 4.67086 4.71891 4.73075 4.73797 4.77556 4.86820 4.95970 4.97834 5.06813 5.23960 9.28817 74.89478 11.05644 6.9169 -0.7514 -0.5033 6.9758 |XX|YY|ZZ|XY|XZ|YZ| -166.3237 -126.4539 -132.1971 -5.9927 -10.1786 0.6624 |XX|YY|ZZ|XY|XZ|YZ| -24.6655 15.2043 9.4612 -5.9927 -10.1786 0.6624 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 326.7054 70.8580 10.0585 4.1512 128.6580 19.3420 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4265.2174 11289.1601 13526.8862 1.00000 0.00194 0.00240 -0.00184 0.99921 -0.03971 -0.00247 0.03970 0.99921 1 0.02031 0.00767 0.00640 0.42313 0.15986 0.13342 34.63 38.86 56.60 81.54 111.48 157.14 163.04 202.71 236.37 241.90 304.19 360.21 369.55 393.36 413.40 442.35 463.79 493.86 535.42 570.53 628.34 707.53 715.65 722.90 780.47 840.77 878.36 936.65 942.89 954.59 1010.09 1060.34 1093.79 1159.65 1167.28 1180.49 1232.27 1263.90 1337.59 1343.16 1374.73 1405.82 1460.91 1487.24 1508.36 1513.94 1531.12 1585.86 1625.37 1635.82 1694.20 1733.96 1750.54 1777.67 1817.39 1849.27 1874.71 1881.85 1915.56 1973.87 2030.23 2089.87 2102.08 2117.20 2165.86 2185.11 2214.38 2237.08 2248.02 2270.60 2344.89 2352.55 2363.58 2372.72 2378.05 2386.93 2450.61 2537.50 2546.10 2583.22 3734.20 4603.03 4613.86 4626.98 4647.26 4688.99 4706.55 4717.46 4737.28 4875.37 4876.99 4901.80 4907.18 4922.23 4955.95 5586.29 0.286761 0.304482 0.305426 0.238168 -3652.749348 -3652.731627 -3652.730683 -3652.797940 2.255811D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC(C)[C@H](c1cccs1)Nc2ccc(cc2Br)C#N C37302240 RHF 6-31G(d) (6D,10F) C1 334.013931 |X|Y|Z| 73.927190 41.968326 26.159640 43.296474 13 6 7 16 11 1 1 |36.858105| |12.442824|36.858105| |7.538540|12.444618|36.858105| |7.491567|12.279195|7.339171|36.858105| |7.077200|8.934693|5.462639|17.565519|0.500000| |6.137250|7.329390|5.894800|12.582694|0.255941|36.858105| |5.181179|5.256696|4.285938|7.484825|0.206298|14.135350|36.858105| |4.001635|3.994160|3.604240|5.028597|0.133117|8.170521|13.268829|36.858105| |3.774247|3.940944|3.844577|4.783422|0.117755|7.651826|8.250448|14.188322|36.858105| |4.550275|5.329199|5.545532|6.614406|0.142435|10.929936|7.482150|7.469538|11.040172|388.023441| |4.965568|7.635684|6.228107|13.068098|0.255692|7.854899|5.418560|4.150801|4.172501|41.493435|53.358707| |4.106805|5.747465|4.776316|7.595997|0.198967|5.193231|4.154623|3.316254|3.263580|29.402359|19.064477|36.858105| |4.185947|5.461558|4.247347|6.406787|0.197381|4.394058|3.759317|2.980600|2.840530|24.244872|10.686092|13.562756|36.858105| |3.288651|3.983080|3.337165|4.381265|0.132697|3.352540|3.000634|2.485335|2.378830|19.620693|7.045472|7.850979|13.845405|36.858105| |2.755875|3.322193|2.959956|3.674576|0.106074|2.971972|2.667949|2.281968|2.224504|18.276572|6.197235|6.745572|7.919083|13.711386|36.858105| |2.729118|3.379227|3.118249|3.857023|0.106223|3.179560|2.793189|2.417419|2.405579|20.159314|7.063320|7.826248|6.891556|7.965547|13.702204|36.858105| |3.180917|4.151519|3.822041|5.035514|0.131961|4.025711|3.374161|2.865692|2.886442|25.285626|10.767123|13.526503|7.968157|6.922179|7.945236|13.870278|36.858105| |2.779453|3.528009|3.545925|4.214587|0.104815|3.813648|3.196267|2.882132|3.054811|27.077974|8.375843|6.618628|4.573410|4.093252|4.607054|6.756224|10.013069|2539.412838| |2.321894|2.689269|2.447969|2.888152|0.083558|2.433055|2.239001|1.959401|1.909993|15.314287|4.611314|4.468621|5.115162|7.742692|13.238482|7.758965|5.128693|123.140991|36.858105| |2.058314|2.331380|2.148628|2.468214|0.071321|2.127140|1.983661|1.760626|1.717217|13.573743|3.835597|3.527611|3.956832|5.446566|7.394668|5.453471|3.964047|103.736370|16.751720|53.358707| |17.555841|8.811054|6.909604|5.467667|0.144655|4.612001|4.017322|3.307263|3.192686|26.895007|5.593615|3.576153|3.713662|3.039586|2.571477|2.521472|2.868613|85.874898|2.206534|2.689088|0.500000| |17.526535|8.736842|5.471679|6.922664|0.215883|5.665795|5.250474|3.935721|3.531508|28.509457|6.346554|4.045750|4.355089|3.439322|2.815817|2.723640|3.116835|90.353102|2.382269|2.877248|0.302009|0.500000| |17.562364|8.751720|6.797653|6.656503|0.168910|6.661057|5.832082|4.644693|4.388733|36.573340|6.131647|3.635308|3.562347|2.864017|2.470060|2.489721|2.908827|90.275320|2.104450|2.559795|0.301762|0.301569|0.500000| |8.951767|17.529991|9.004440|9.021997|0.221358|5.491973|4.283438|3.344276|3.270331|29.913809|9.774823|6.321468|6.659395|4.739321|3.782924|3.716494|4.455684|120.340001|3.019767|3.524526|0.216080|0.212596|0.173768|0.500000| |6.906263|8.728749|17.579279|6.411393|0.135294|6.191690|4.533365|3.980871|4.430353|47.108025|7.222857|4.034225|3.567818|2.876441|2.598876|2.758381|3.349880|111.426081|2.186864|2.642033|0.173354|0.140005|0.203798|0.174278|0.500000| |5.476766|8.749122|17.570915|6.815975|0.140289|5.456182|3.956085|3.391677|3.695210|38.926099|9.593421|5.384632|4.459679|3.518982|3.213441|3.508170|4.439032|144.389825|2.621490|3.105838|0.140341|0.122295|0.139824|0.211280|0.300700|0.500000| |6.818188|8.849732|17.550001|5.426269|0.124019|4.484804|3.532350|3.049283|3.209700|30.366367|6.533133|4.050784|3.808293|3.117907|2.770249|2.856169|3.358789|105.165395|2.340394|2.826336|0.204753|0.140189|0.165655|0.221539|0.302771|0.302346|0.500000| |5.087002|4.901692|3.821056|6.728122|0.219325|8.933689|17.733965|8.600517|5.741589|37.767473|6.700909|4.045669|3.876923|3.117754|2.716534|2.768076|3.259579|100.715092|2.292007|2.768407|0.110166|0.156573|0.151392|0.116450|0.108095|0.097640|0.090417|0.500000| |3.441049|3.336097|3.022888|4.026713|0.111156|5.705308|8.583979|17.749797|8.919869|37.738763|4.666623|2.869875|2.645101|2.259893|2.086031|2.186835|2.530113|86.324920|1.819831|2.246738|0.081174|0.096438|0.109451|0.080019|0.091494|0.079261|0.073166|0.201905|0.500000| |3.185625|3.294653|3.327466|3.808330|0.095220|5.391682|5.689502|8.766947|17.788791|55.404884|4.724142|2.817106|2.472216|2.117992|2.009594|2.177394|2.568074|94.808268|1.750136|2.160528|0.077365|0.082886|0.101760|0.077904|0.106671|0.090037|0.079346|0.122625|0.203424|0.500000| 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