Version2.4 2021-04-30T12:34:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc([nH]c1)[C@@H]2CCCN2C(=O)c3cc(c(s3)Br)Br C48687228 RHF 6-31G(d) (6D,7F) c1cc([nH]c1)[C@@H]2CCCN2C(=O)c3cc(c(s3)Br)Br C01[X(C13H12Br2N2O1S1)] 87 C1 343 O=C(N1CCC[C@H]1c1[nH]ccc1)c1sc(c(c1)Br)Br O=C(N1CCC[C@H]1c1[nH]ccc1)c1sc(c(c1)Br)Br Brc1sc(cc1Br)C(=O)N2CCC[C@H]2c3[nH]ccc3 InChIKey=MMLCKHIWAUTBQJ-JTQLQIEISA-N InChI=1S/C13H12Br2N2OS/c14-8-7-11(19-12(8)15)13(18)17-6-2-4-10(17)9-3-1-5-16-9/h1,3,5,7,10,16H,2,4,6H2/t10-/m0/s1 InChI=1/C13H12Br2N2OS/c14-8-7-11(19-12(8)15)13(18)17-6-2-4-10(17)9-3-1-5-16-9/h1,3,5,7,10,16H,2,4,6H2/t10-/m0/s1 c1cc([nH]c1)[C@@H]2CCCN2C(=O)c3cc(c(s3)Br)Br C01[X(C13H12Br2N2O1S1)] 87 C01 343 O=C(N1CCC[C@H]1c1[nH]ccc1)c1sc(c(c1)Br)Br O=C(N1CCC[C@H]1C1=[CH][CH]=CN1)C1=[CH][C](=C(S1)Br)Br Brc1sc(cc1Br)C(=O)N2CCC[C@H]2c3[nH]ccc3 InChIKey=MMLCKHIWAUTBQJ-JTQLQIEISA-N InChI=1S/C13H12Br2N2OS/c14-8-7-11(19-12(8)15)13(18)17-6-2-4-10(17)9-3-1-5-16-9/h1,3,5,7,10,16H,2,4,6H2/t10-/m0/s1 InChI=1/C13H12Br2N2OS/c14-8-7-11(19-12(8)15)13(18)17-6-2-4-10(17)9-3-1-5-16-9/h1,3,5,7,10,16H,2,4,6H2/t10-/m0/s1 2372.3268003187 -6220.2941046 1-A 10880.1102 99 244 343 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.09673 -490.08399 -92.00718 -64.50815 -64.49540 -58.64747 -58.64542 -58.64533 -58.63481 -58.63283 -58.63275 -20.54270 -15.59758 -15.59752 -11.37099 -11.34466 -11.31992 -11.29215 -11.28128 -11.27859 -11.27352 -11.24587 -11.24179 -11.24125 -11.23651 -11.19823 -11.19664 -9.75635 -9.74368 -9.01685 -7.50607 -7.49623 -7.49622 -7.49322 -7.48381 -7.48374 -6.69934 -6.69834 -6.69651 -3.24527 -3.24048 -3.24041 -3.23232 -3.22903 -3.22903 -3.22776 -3.22764 -3.21674 -3.21674 -1.41236 -1.29512 -1.26708 -1.22762 -1.10006 -1.07982 -1.07200 -1.04315 -1.03509 -0.99005 -0.96903 -0.95659 -0.89331 -0.83630 -0.81768 -0.78498 -0.76939 -0.76165 -0.73468 -0.70932 -0.70538 -0.67660 -0.65435 -0.61887 -0.60893 -0.60489 -0.58929 -0.58514 -0.58045 -0.57558 -0.57215 -0.55825 -0.54021 -0.53958 -0.52971 -0.51713 -0.51205 -0.50231 -0.49714 -0.49221 -0.45781 -0.45495 -0.44735 -0.43248 -0.42039 -0.39021 -0.36402 -0.33919 -0.33655 -0.28580 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07379 0.13432 0.14287 0.16968 0.19045 0.19963 0.20525 0.22496 0.24619 0.26075 0.26159 0.26607 0.27930 0.29428 0.30262 0.30725 0.31067 0.32248 0.33035 0.33193 0.33853 0.34613 0.34804 0.36500 0.37862 0.38626 0.41067 0.41921 0.42486 0.42865 0.43802 0.45988 0.47391 0.48417 0.49463 0.51945 0.52239 0.54369 0.55236 0.55553 0.58602 0.60385 0.60836 0.61876 0.61937 0.62441 0.63817 0.64319 0.65275 0.65896 0.66177 0.67260 0.67607 0.68989 0.70522 0.71116 0.73646 0.75254 0.76419 0.76642 0.77285 0.79029 0.79505 0.80110 0.81094 0.81455 0.82546 0.82873 0.84176 0.85515 0.86546 0.86784 0.87151 0.88418 0.89535 0.90576 0.91869 0.92242 0.93821 0.96203 0.96669 0.97435 0.98220 0.99019 1.01853 1.02069 1.02930 1.05174 1.05318 1.06076 1.07896 1.08278 1.09169 1.09650 1.11776 1.12109 1.12452 1.12725 1.13728 1.13977 1.14525 1.15418 1.15595 1.17033 1.17798 1.18440 1.18974 1.20122 1.20940 1.22204 1.22647 1.23851 1.24685 1.25775 1.26415 1.29769 1.31475 1.33912 1.34473 1.37574 1.37739 1.40009 1.41485 1.43640 1.46879 1.49300 1.49425 1.51561 1.53194 1.57036 1.58639 1.60065 1.60346 1.61228 1.63410 1.64975 1.66410 1.67529 1.70855 1.73885 1.75269 1.75952 1.78959 1.79546 1.81303 1.83590 1.85159 1.87107 1.88929 1.90205 1.92401 1.95605 2.03957 2.06054 2.06162 2.07956 2.10196 2.10979 2.11579 2.12872 2.14044 2.15024 2.18200 2.18772 2.19537 2.21987 2.22811 2.24509 2.25534 2.27377 2.33507 2.34766 2.35099 2.36853 2.37601 2.40209 2.41745 2.44697 2.47482 2.48077 2.50137 2.50569 2.52473 2.54036 2.54852 2.55356 2.55523 2.59290 2.59644 2.62014 2.62925 2.64778 2.66497 2.68819 2.72478 2.75352 2.77165 2.78064 2.81981 2.85115 2.86098 2.90411 2.92528 2.92950 2.95298 2.97227 3.00461 3.04126 3.06649 3.07741 3.10500 3.12395 3.14106 3.19077 3.19537 3.24837 3.29802 3.36145 3.42625 3.46329 3.50141 3.53543 3.59067 4.33211 4.43385 4.45997 4.49616 4.52700 4.57204 4.59319 4.63819 4.64937 4.71920 4.77596 4.85786 4.88197 4.94661 4.98026 5.01825 5.12502 9.25017 9.28857 74.36231 75.18444 9.78486 0.3944 3.7623 -1.9389 4.2508 |XX|YY|ZZ|XY|XZ|YZ| -147.5158 -143.7333 -135.7299 8.0824 -5.9829 2.1004 |XX|YY|ZZ|XY|XZ|YZ| -5.1895 -1.4070 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401.90371 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 16.2488 27.0215 42.8588 67.9696 70.7099 97.3474 118.5288 122.0714 149.2554 170.0391 188.2230 219.1999 257.8139 282.5114 290.1091 317.4360 362.2654 374.3615 412.6526 464.9408 504.1827 520.5741 544.9294 614.1668 622.9234 677.5786 681.8971 727.6740 755.8023 776.1471 818.9534 833.4164 858.3484 892.8858 912.1399 958.3274 960.5055 965.9650 991.1468 992.1037 1009.4087 1025.9661 1055.6993 1067.2323 1082.4945 1117.0658 1121.6814 1194.0443 1209.0375 1225.1131 1238.5799 1265.5734 1274.7887 1326.5629 1336.1598 1361.7933 1388.4392 1391.9155 1435.5617 1439.1481 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178.9523 4.9024 8.6784 6.0200 3.4702 11.4445 6.2389 323.9365 31.7766 35.7305 22.1183 6.6524 39.9263 39.5162 34.6044 8.8124 9.4119 2.6509 8.9861 67.2123 2.5052 1.5183 6.4443 1.6229 1.6334 0.2617 1.0187 1.0429 1.1290 1.2524 0.9193 3.0454 0.6856 0.8020 2.6244 0.7351 9.8514 2.4248 2.6079 1.0096 4.0039 0.3890 2.1563 2.2873 5.2460 0.3915 0.9581 3.7660 2.2323 6.4930 1.3622 1.1418 2.2532 1.6119 1.1390 7.3899 6.5951 5.8614 2.2584 0.7819 10.8603 6.3566 3.5207 3.5790 8.3909 11.2668 1.8558 5.4591 1.0561 7.5745 9.3383 31.8810 0.5108 2.2266 12.6389 18.2694 12.3121 4.7764 5.8386 19.5257 1.8301 5.3262 4.2022 3.9464 5.1928 24.1738 10.4638 287.5286 19.0328 43.4637 44.3793 4.6012 74.3391 18.1029 31.9939 76.5070 54.8724 68.6255 28.5169 141.7675 85.9198 69.8327 80.6596 78.1650 58.9773 144.1344 45.0251 0.7471 0.7434 0.7466 0.7026 0.7452 0.5902 0.7491 0.6984 0.7100 0.7495 0.2719 0.2476 0.7034 0.4488 0.5247 0.7216 0.2507 0.5875 0.5175 0.6902 0.2740 0.7249 0.3895 0.4198 0.1131 0.7322 0.7494 0.4700 0.3494 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0.2457 0.4028 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 6 6 6 7 1 6 6 1 6 6 6 7 6 8 6 6 6 6 16 35 35 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 78.91834 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4274.9315 18522.7069 19442.0978 1.00000 0.00172 0.00113 -0.00156 0.99166 -0.12886 -0.00134 0.12886 0.99166 1 0.02026 0.00468 0.00445 0.42217 0.09743 0.09283 23.38 38.88 61.66 97.79 101.74 140.06 170.54 175.63 214.75 244.65 270.81 315.38 370.94 406.47 417.40 456.72 521.22 538.62 593.72 668.95 725.41 748.99 784.03 883.65 896.25 974.88 981.10 1046.96 1087.43 1116.70 1178.29 1199.10 1234.97 1284.66 1312.37 1378.82 1381.95 1389.81 1426.04 1427.42 1452.31 1476.14 1518.92 1535.51 1557.47 1607.21 1613.85 1717.96 1739.54 1762.66 1782.04 1820.88 1834.14 1908.63 1922.44 1959.32 1997.65 2002.66 2065.45 2070.61 2129.45 2144.80 2150.13 2187.90 2201.97 2262.68 2310.84 2331.17 2354.55 2368.90 2379.97 2415.70 2531.17 2566.81 2782.59 4635.02 4637.89 4647.18 4691.11 4715.46 4736.72 4753.09 4914.13 4934.22 4953.71 4966.67 5641.05 0.248560 0.265458 0.266402 0.199252 -6220.045544 -6220.028647 -6220.027703 -6220.094853 2.252222D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc([nH]c1)[C@@H]2CCCN2C(=O)c3cc(c(s3)Br)Br C48687228 RHF 6-31G(d) (6D,10F) C1 401.903707 |X|Y|Z| 92.068313 36.925715 32.266046 47.869801 16 6 7 16 13 2 1 |36.858105| |13.346003|36.858105| |8.481471|14.026672|36.858105| |8.646832|8.660988|13.955185|53.358707| |6.035303|6.045529|9.093586|26.116666|0.500000| |14.051878|8.512644|8.536915|18.993948|0.251866|36.858105| |5.117574|7.352871|12.704393|10.342744|0.191083|5.205260|36.858105| |4.672101|6.957544|9.067660|7.750978|0.141495|4.410232|17.597497|0.500000| |4.183495|5.397659|7.483150|7.944900|0.156822|4.323512|12.392877|0.244942|36.858105| |3.225651|3.919852|5.093166|5.981144|0.127116|3.389989|7.920825|0.186143|12.490944|36.858105| |3.272636|3.865798|5.242653|6.571549|0.150152|3.588297|7.807412|0.173264|8.000083|12.471233|36.858105| |4.102886|5.101521|7.672965|8.814494|0.193764|4.485939|12.892908|0.252156|8.076432|8.070969|12.924292|53.358707| |3.801794|4.590855|6.103277|7.273229|0.155680|4.058829|7.844343|0.202814|5.250956|5.368673|7.608017|18.987517|36.858105| |4.017285|4.988141|6.061423|6.797766|0.134805|4.045066|7.028255|0.211441|4.605613|4.421120|5.378226|11.511614|15.906599|73.516695| |3.068646|3.450044|4.284096|5.665611|0.127612|3.351927|5.003230|0.129947|3.973564|4.348275|6.326367|10.539318|12.721764|14.574547|36.858105| |2.660430|2.947235|3.441872|4.517003|0.098348|2.827116|3.875091|0.106518|3.185189|3.462642|4.525333|7.048974|7.622526|11.921612|14.150376|36.858105| |2.306384|2.477366|2.845620|3.872118|0.085598|2.481117|3.115475|0.084151|2.700109|2.957377|3.784344|5.449274|5.091692|8.019308|8.232217|13.315373|36.858105| |2.316229|2.452260|2.865563|4.031229|0.091972|2.556432|3.118033|0.081401|2.772271|3.063025|4.035032|5.554413|4.821088|7.184210|7.709703|8.248802|14.174680|36.858105| |2.773979|2.971890|3.669895|5.277568|0.126758|3.158269|4.085978|0.101111|3.587164|3.995126|5.878183|8.041314|6.617475|8.689827|10.958224|7.449761|7.462714|11.053779|388.023441| |1.961660|2.028372|2.313160|3.311746|0.075235|2.166976|2.456227|0.064164|2.277396|2.495596|3.100873|4.113516|3.316420|5.169407|4.433909|4.617861|6.593690|10.226607|43.583833|2539.412838| |1.936209|2.055259|2.272503|3.071897|0.066316|2.040041|2.438299|0.067441|2.163327|2.338292|2.799233|3.976460|3.528663|6.007529|4.660106|6.561272|10.169725|6.653323|30.913933|182.106810|2539.412838| |17.785950|8.503009|5.804669|8.004213|0.127209|8.790345|4.029818|0.106437|3.447357|2.753301|2.767227|4.558385|3.185493|6.052587|2.657923|2.367375|2.082424|2.080244|17.239662|60.979022|60.820204|0.500000| |8.503356|17.777121|8.793960|8.013879|0.127419|5.817480|6.430378|0.194850|4.949920|3.701587|3.527838|6.129447|4.179193|8.389030|3.171424|2.787038|2.337495|2.276775|19.116089|64.365684|67.250047|0.195107|0.500000| |8.623892|5.785095|5.880942|12.203724|0.212194|17.803989|4.145521|0.099340|3.627338|2.980803|3.192011|5.187656|3.523292|6.153144|3.069647|2.627953|2.368403|2.473978|21.438733|73.077968|66.920728|0.196929|0.122841|0.500000| |4.349284|5.211574|7.201374|8.854147|0.180600|4.748263|8.801328|0.174680|17.553327|8.830906|6.909970|9.191236|4.589363|7.118620|3.667530|2.942812|2.562461|2.691856|25.030013|76.893878|70.052084|0.098939|0.126320|0.112212|0.500000| |4.019742|5.255128|6.344708|6.631668|0.125548|3.923050|8.745796|0.221297|17.597857|8.663555|5.676677|7.883891|4.290855|7.136137|3.339393|2.794969|2.391823|2.420775|21.331646|68.939550|67.099859|0.094562|0.143415|0.091837|0.302271|0.500000| |2.866977|3.345433|4.160605|5.177501|0.111621|3.039210|5.640661|0.136360|8.673039|17.581055|8.734086|7.856887|4.221198|6.326526|3.681805|3.020227|2.680874|2.827341|25.681757|81.324723|73.540777|0.069193|0.087929|0.076107|0.215742|0.195930|0.500000| |2.967798|3.651016|4.492298|5.122517|0.105870|3.018945|6.860924|0.189215|8.824966|17.546185|8.840572|9.251874|5.121594|7.862122|4.158762|3.453192|2.914735|2.928206|25.857817|80.988458|79.942089|0.071582|0.099830|0.073865|0.173752|0.215125|0.301378|0.500000| |3.187041|3.592179|4.817646|6.643523|0.162189|3.632745|6.219446|0.136160|6.719999|8.810184|17.560064|12.250292|6.079748|7.964033|5.650795|4.105860|3.636786|4.096585|44.629860|111.042950|91.726582|0.075100|0.089178|0.092230|0.189598|0.136567|0.220191|0.174701|0.500000| |2.834286|3.296006|4.210889|5.316321|0.119609|3.056993|5.832501|0.145205|5.733757|8.721475|17.632223|12.229878|7.220913|9.181122|6.968351|5.118223|4.292705|4.534214|45.202074|115.427216|106.104063|0.068047|0.085708|0.076931|0.139023|0.126195|0.195364|0.220831|0.302135|0.500000| |2.625526|2.943617|3.336451|4.247127|0.089601|2.711687|3.737862|0.107450|3.038394|3.243262|4.003420|6.371508|6.868881|12.639951|8.935466|17.785624|8.607164|5.741606|37.698648|127.863385|208.516101|0.065525|0.079083|0.069430|0.076859|0.075754|0.078210|0.092392|0.098809|0.123469|0.500000| 6218.587494 -19585.960000 5068.023548 -297.700484 -8597.049442 2372.326971 -6224.722471 2.000987 408E600000000001 43323F6FBD071B38 42B797D649BB9CBA 415F95C080000005 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