Version2.4 2021-04-30T17:14:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2=[NH+]C([NH+]=c2c1)SCC(=O)c3ccc(s3)Br C63229187 RHF 6-31G(d) (6D,7F) c1ccc2=[NH+]C([NH+]=c2c1)SCC(=O)c3ccc(s3)Br C01[X(C13H11Br1N2O1S2)] 84 C1 330 Brc1ccc(s1)C(=O)CSC1[NH+]=c2c(=[NH+]1)cccc2 Brc1ccc(s1)C(=O)CSC1[NH+]=c2c(=[NH+]1)cccc2 Brc1sc(cc1)C(=O)CSC2[NH+]=C3C=CC=CC3=[NH+]2 InChIKey=PPKMWVISJCTSDA-UHFFFAOYSA-P InChI=1S/C13H9BrN2OS2/c14-12-6-5-11(19-12)10(17)7-18-13-15-8-3-1-2-4-9(8)16-13/h1-6,13H,7H2/p+2 InChI=1/C13H9BrN2OS2/c14-12-6-5-11(19-12)10(17)7-18-13-15-8-3-1-2-4-9(8)16-13/h1-6,13H,7H2/p+2/fC13H11BrN2OS2/h15-16H/q+2 c1ccc2=[NH+]C([NH+]=c2c1)SCC(=O)c3ccc(s3)Br C01[X(C13H11Br1N2O1S2)] 84 C01 330 Brc1ccc(s1)C(=O)CSC1[NH+]=c2c(=[NH+]1)cccc2 O=C(C1=[CH][CH]=C(S1)Br)CS[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1 Brc1sc(cc1)C(=O)CSC2N[C]3C=CC=C[C]3N2 InChIKey=JJRQRMXISIYKEE-UHFFFAOYSA-N InChI=1S/C13H11BrN2OS2/c14-12-6-5-11(19-12)10(17)7-18-13-15-8-3-1-2-4-9(8)16-13/h1-6,13,15-16H,7H2 InChI=1/C13H11BrN2OS2/c14-12-6-5-11(19-12)10(17)7-18-13-15-8-3-1-2-4-9(8)16-13/h1-6,13,15-16H,7H2 1934.0374672904 -4046.7095025 1-A 10621.7449 88 242 330 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.23979 -92.24509 -92.17093 -64.65133 -58.79080 -58.78866 -58.78861 -20.77224 -16.02015 -16.02012 -11.71209 -11.71138 -11.68950 -11.61061 -11.60988 -11.58481 -11.58479 -11.56651 -11.52840 -11.50537 -11.45550 -11.44591 -11.42110 -9.89980 -9.25339 -9.18122 -7.64971 -7.63954 -7.63953 -6.93584 -6.93355 -6.93156 -6.86384 -6.86287 -6.86100 -3.38900 -3.38405 -3.38397 -3.37221 -3.37221 -1.75876 -1.62692 -1.62473 -1.50649 -1.40301 -1.38727 -1.38164 -1.32472 -1.27603 -1.24898 -1.23272 -1.21572 -1.19278 -1.16080 -1.13627 -1.10124 -1.10024 -1.05121 -1.02666 -1.01686 -0.99172 -0.96566 -0.96541 -0.94462 -0.93094 -0.91531 -0.89461 -0.89353 -0.88624 -0.86661 -0.85188 -0.84815 -0.82779 -0.78527 -0.75736 -0.75385 -0.74495 -0.73025 -0.71480 -0.69853 -0.68497 -0.67486 -0.64744 -0.64027 -0.60685 -0.57775 -0.53852 -0.50197 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.35103 -0.18174 -0.17041 -0.11861 -0.10023 -0.08085 -0.07276 -0.05792 -0.05012 -0.03717 -0.02746 -0.00989 -0.00166 0.00455 0.01208 0.01602 0.01740 0.02481 0.02952 0.04149 0.06464 0.07118 0.07901 0.10189 0.10820 0.12853 0.13547 0.14950 0.15636 0.15862 0.18466 0.20480 0.23044 0.24872 0.26055 0.26232 0.27040 0.29922 0.30359 0.32995 0.33999 0.34586 0.34809 0.35642 0.36720 0.37702 0.38460 0.41424 0.42095 0.42689 0.42821 0.43824 0.46395 0.46521 0.46536 0.46664 0.47467 0.48955 0.49784 0.49915 0.50077 0.50297 0.50957 0.52483 0.54129 0.54545 0.54710 0.55904 0.56309 0.57667 0.60536 0.60849 0.61137 0.62476 0.64628 0.65630 0.67534 0.68327 0.69999 0.70285 0.71561 0.71834 0.72884 0.74115 0.75663 0.75733 0.76782 0.78353 0.79021 0.79178 0.79261 0.80980 0.81964 0.83499 0.83896 0.85358 0.86617 0.88564 0.88877 0.89504 0.89607 0.90262 0.91122 0.92114 0.92494 0.92833 0.93804 0.95330 0.95353 0.97614 0.98089 0.98433 1.00106 1.00814 1.01868 1.03324 1.04204 1.05646 1.08721 1.11480 1.11964 1.12551 1.13450 1.14884 1.15623 1.20798 1.22824 1.22824 1.23806 1.25001 1.26561 1.28471 1.30459 1.33769 1.35400 1.36198 1.36920 1.38587 1.39557 1.39750 1.41526 1.41576 1.46781 1.47052 1.49973 1.52721 1.54505 1.58464 1.61497 1.62471 1.63768 1.65554 1.69643 1.69754 1.77030 1.77900 1.78624 1.79792 1.81562 1.83564 1.85581 1.86306 1.87092 1.90962 1.91842 1.91843 1.93231 1.98300 1.98488 1.99761 2.01093 2.01366 2.03212 2.03972 2.04573 2.07406 2.09515 2.11741 2.12804 2.13505 2.14556 2.21792 2.22505 2.23695 2.26012 2.26701 2.28409 2.29729 2.32391 2.36038 2.36360 2.37048 2.39265 2.40985 2.44611 2.50281 2.50875 2.52168 2.53659 2.53666 2.58784 2.59675 2.60969 2.64633 2.67385 2.67634 2.72229 2.76510 2.79651 2.79952 2.84223 2.89063 2.90776 2.93515 2.94458 2.97775 3.03811 3.15017 3.20822 3.26006 3.33953 3.40344 3.99275 4.11444 4.11690 4.14388 4.15937 4.18376 4.23418 4.29323 4.34291 4.35399 4.42837 4.44332 4.45986 4.50659 4.56083 4.66165 4.79158 4.80709 9.11139 74.46720 4.10725 29.9157 6.6701 -0.0005 30.6502 |XX|YY|ZZ|XY|XZ|YZ| 32.6232 -94.3366 -108.3849 37.1115 0.0008 0.0003 |XX|YY|ZZ|XY|XZ|YZ| 89.3226 -37.6372 -51.6855 37.1115 0.0008 0.0003 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 314.9104 193.5205 -0.0025 112.1202 132.4356 -0.0186 70.4893 31.0500 -0.0042 -0.0102 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0.7500 0.6776 0.7500 0.3765 0.7500 0.7500 0.7500 0.7500 0.1264 0.2252 0.6668 0.7500 0.3466 0.2624 0.1738 0.2092 0.7500 0.7500 0.6700 0.3321 0.5271 0.5632 0.5812 0.1190 0.7500 0.3592 0.7500 0.2711 0.0512 0.2961 0.7500 0.7500 0.6631 0.7500 0.1019 0.6535 0.2100 0.7500 0.3784 0.8571 0.8090 0.8571 0.8571 0.8571 0.8571 0.8571 0.7214 0.8571 0.8565 0.6561 0.5196 0.8571 0.8571 0.7502 0.3287 0.4007 0.8571 0.4719 0.8571 0.8571 0.6428 0.8571 0.8571 0.7998 0.8571 0.2289 0.3175 0.4603 0.8340 0.7425 0.8571 0.3715 0.8571 0.6903 0.6946 0.8571 0.8571 0.8571 0.7081 0.8416 0.8571 0.4731 0.4008 0.7395 0.8571 0.8078 0.8571 0.5471 0.8571 0.8571 0.8571 0.8571 0.2245 0.3676 0.8001 0.8571 0.5148 0.4157 0.2961 0.3460 0.8571 0.8571 0.8024 0.4987 0.6904 0.7206 0.7352 0.2127 0.8571 0.5286 0.8571 0.4266 0.0975 0.4569 0.8571 0.8571 0.7974 0.8571 0.1850 0.7904 0.3471 0.8571 0.5491 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 6 6 6 6 7 1 6 7 1 6 6 16 6 6 8 6 6 6 6 16 35 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 1.00783 12.00000 12.00000 31.97207 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4655.6920 16749.3955 20401.0642 0.99937 0.03536 0.00000 -0.03536 0.99937 0.00000 -0.00000 -0.00000 1.00000 1 0.01860 0.00517 0.00425 0.38764 0.10775 0.08846 30.32 32.09 50.24 98.43 99.47 129.84 165.41 217.74 255.78 259.87 350.45 391.62 395.25 405.94 422.31 596.96 616.68 637.70 699.27 704.62 718.52 739.20 842.29 859.06 868.98 917.34 986.10 1091.56 1107.37 1152.92 1158.75 1182.45 1195.52 1239.09 1293.30 1334.20 1362.86 1373.35 1388.16 1388.43 1438.05 1459.95 1463.12 1504.39 1550.73 1557.35 1625.69 1628.88 1650.09 1669.52 1824.40 1841.58 1874.22 1876.46 1882.90 1963.54 1997.53 2010.49 2073.16 2079.78 2124.93 2135.28 2191.76 2250.09 2266.09 2304.46 2320.75 2500.18 2514.14 2554.14 2589.49 2643.31 2822.42 4673.02 4689.45 4761.87 4896.84 4904.25 4919.00 4922.74 4926.76 4947.34 5368.74 5383.79 0.236469 0.252837 0.253781 0.187927 -4046.473033 -4046.456665 -4046.455721 -4046.521576 2.208788D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1ccc2=[NH+]C([NH+]=c2c1)SCC(=O)c3ccc(s3)Br C63229187 RHF 6-31G(d) (6D,10F) C1 353.949618 |X|Y|Z| 47.049417 89.608950 19.444521 43.441115 17 6 7 16 13 2 2 |36.858105| |12.828808|36.858105| |7.646462|14.192657|36.858105| |6.854557|8.123586|13.332779|36.858105| |4.731862|5.303196|7.676406|14.874553|53.358707| |3.965423|4.628736|6.712566|9.356386|25.714997|0.500000| |4.155710|4.155710|5.130098|8.269197|17.719525|0.244913|36.858105| |5.303198|4.731861|5.333081|8.541830|11.652935|0.165542|13.018434|53.358707| |4.628741|3.965425|4.225877|5.924071|8.111538|0.127965|8.816876|25.714996|0.500000| |8.123587|6.854555|7.480139|12.715633|11.626387|0.164558|8.269202|20.245922|0.259900|36.858105| |14.192659|7.646460|6.421521|7.480138|7.258918|0.117385|5.130100|10.448445|0.186461|13.332776|36.858105| |3.172172|3.172172|3.742834|5.051555|9.253337|0.171251|10.561026|9.253307|0.171250|5.051552|3.742829|388.023441| |3.362500|3.362502|3.883152|4.963753|7.920985|0.146495|6.748362|7.920944|0.146493|4.963746|3.883139|74.118474|36.858105| |2.666546|2.666554|2.989271|3.558276|5.523605|0.108717|4.581825|5.523544|0.108715|3.558258|2.989246|50.778901|12.390026|36.858105| |2.391615|2.391628|2.681767|3.188181|5.059620|0.101513|4.332878|5.059512|0.101508|3.188149|2.681727|51.190850|8.134017|15.966674|73.516695| |2.489468|2.489468|2.717584|3.078028|4.527382|0.089746|3.540849|4.527377|0.089746|3.078028|2.717579|33.329118|7.423352|13.074330|14.419334|36.858105| |2.118687|2.118696|2.283949|2.529660|3.697256|0.074371|2.879064|3.697216|0.074370|2.529646|2.283926|26.306214|4.950465|7.652340|11.669885|14.033223|36.858105| |2.009198|2.009205|2.127610|2.293056|3.261453|0.065578|2.476890|3.261428|0.065577|2.293046|2.127592|21.255436|3.912577|5.123289|7.878514|8.199046|13.375891|36.858105| |2.213581|2.213579|2.321574|2.470466|3.436377|0.068484|2.558922|3.436383|0.068484|2.470471|2.321578|21.204731|4.072629|4.880656|7.087157|7.732782|8.289060|14.119981|36.858105| |2.738411|2.738371|2.914495|3.175292|4.407740|0.086229|3.269810|4.407872|0.086233|3.175356|2.914587|27.269505|6.018854|6.717590|8.575069|10.920270|7.415576|7.410050|11.058773|388.023441| |2.052425|2.052418|2.099615|2.162009|2.930055|0.058459|2.139259|2.930070|0.058459|2.162017|2.099627|16.830789|3.041822|3.346580|5.112980|4.444029|4.637700|6.613121|10.245193|43.677454|2539.412838| |17.724474|8.695711|5.577279|4.947828|5.083528|0.090179|3.390596|5.719024|0.107380|5.705729|9.095813|19.325346|2.893334|2.374815|3.811512|2.260698|1.955599|1.880523|2.075849|17.843672|66.923059|0.500000| |8.695712|17.724475|9.095808|5.705728|5.719022|0.107380|3.390595|5.083527|0.090179|4.947828|5.577279|19.325350|2.893336|2.374823|3.811540|2.260698|1.955610|1.880532|2.075845|17.843305|66.922695|0.215627|0.500000| |5.470235|8.945869|17.747353|8.713018|9.095233|0.187378|4.470985|5.871018|0.098061|5.400940|4.715374|24.614136|3.571313|2.839333|4.571995|2.603328|2.214658|2.071233|2.249062|19.734445|69.605273|0.122633|0.214764|0.500000| |3.673029|3.673028|4.426401|6.433283|12.467764|0.207458|17.551299|12.467803|0.207459|6.433288|4.426407|58.032399|5.068533|3.852432|6.818627|3.041789|2.562733|2.218724|2.260095|19.783443|65.213581|0.085351|0.085351|0.110615|0.500000| |8.945869|5.470234|4.715374|5.400940|5.871020|0.098061|4.470987|9.095237|0.187378|8.713017|17.747353|24.614087|3.571295|2.839296|4.571886|2.603322|2.214620|2.071204|2.249068|19.735422|69.605963|0.214764|0.122633|0.103487|0.110615|0.500000| |3.708158|3.536285|3.914365|4.991846|7.272174|0.127830|6.289221|8.752951|0.168876|5.519450|4.436838|55.510389|17.593739|8.814865|11.126896|6.693993|4.598186|3.810445|4.104548|44.238289|106.493169|0.088686|0.083726|0.096667|0.131748|0.115702|0.500000| |3.536319|3.708197|4.436904|5.519534|8.753104|0.168879|6.289280|7.272233|0.127831|4.991908|3.914396|55.510403|17.593761|8.814981|11.127232|6.693879|4.598230|3.810464|4.104493|44.233849|106.491651|0.083727|0.088687|0.115703|0.131749|0.096668|0.299026|0.500000| |1.961090|1.961104|2.120715|2.359026|3.494469|0.070835|2.760550|3.494403|0.070832|2.359002|2.120678|25.699417|4.441323|6.863083|12.432086|8.912359|17.754015|8.615230|5.750701|37.580854|128.162540|0.050349|0.050350|0.057356|0.069592|0.057354|0.112585|0.112587|0.500000| |1.808272|1.808282|1.903228|2.032201|2.882799|0.058256|2.185664|2.882765|0.058254|2.032187|1.903204|18.468423|3.229040|4.081557|6.642501|5.710726|8.602494|17.777898|8.911166|37.588761|207.838156|0.047401|0.047401|0.051735|0.055207|0.051734|0.087564|0.087565|0.201138|0.500000| 4045.125857 -13457.881713 3661.906255 -232.112162 -5982.961763 1934.037606 -4048.924156 2.000939 4083600000000000 4327E70A8AE3D3F6 42B130359A87113B 41572AEE7FFFFFFF 4030000000000000 42D7711885A8897F