Version2.4 2021-05-21T14:45:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])OC C35685964 RHF 6-31G(d) (6D,7F) CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])OC C01[X(C18H19N2O7S1)] 135 C1 462 CCCCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])OC)c1ccccc1C(=O)[O-] CCCCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])OC)c1ccccc1C(=O)[O-] CCCCN(c1ccccc1C([O-])=O)[S](=O)(=O)c2ccc(OC)c(c2)[N+]([O-])=O InChIKey=LVZCPRGCSARRTB-UHFFFAOYSA-M InChI=1S/C18H20N2O7S/c1-3-4-11-19(15-8-6-5-7-14(15)18(21)22)28(25,26)13-9-10-17(27-2)16(12-13)20(23)24/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)/p-1 InChI=1/C18H20N2O7S/c1-3-4-11-19(15-8-6-5-7-14(15)18(21)22)28(25,26)13-9-10-17(27-2)16(12-13)20(23)24/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)/p-1/fC18H19N2O7S/q-1 CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])OC C01[X(C18H19N2O7S1)] 135 C01 462 CCCCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])OC)c1ccccc1C(=O)[O-] CCCCN([S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])OC)[C]1[CH][CH][CH][CH][C]1[C]([O])=O CCCCN([C]1[CH][CH][CH][CH][C]1C([O])=O)[S]([O])(=O)[C]2[CH][CH][C](OC)[C]([CH]2)N([O])[O] InChIKey=XEQFKEKTYBGSNF-UHFFFAOYSA-N InChI=1S/C18H19N2O7S/c1-3-4-11-19(15-8-6-5-7-14(15)18(21)22)28(25,26)13-9-10-17(27-2)16(12-13)20(23)24/h5-10,12H,3-4,11H2,1-2H3 InChI=1/C18H19N2O7S/c1-3-4-11-19(15-8-6-5-7-14(15)18(21)22)28(25,26)13-9-10-17(27-2)16(12-13)20(23)24/h5-10,12H,3-4,11H2,1-2H3 2966.5439213303 -1722.9589008 1-A 11722.6716 107 355 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.10533 -20.55401 -20.53079 -20.52737 -20.44802 -20.44249 -20.31265 -20.31166 -15.78463 -15.48488 -11.27909 -11.24281 -11.22986 -11.20576 -11.19906 -11.18736 -11.18470 -11.16256 -11.16194 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.14441 0.18843 0.23041 0.23943 0.25172 0.28579 0.30742 0.31805 0.33517 0.34365 0.35113 0.35704 0.36480 0.36741 0.37056 0.38147 0.38973 0.39472 0.39566 0.40200 0.40908 0.41974 0.42066 0.42397 0.42641 0.43817 0.44396 0.44998 0.45806 0.46517 0.47355 0.48553 0.49344 0.50678 0.51835 0.53384 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9.57207
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|XX|YY|ZZ|XY|XZ|YZ| -54.0330 32.1615 21.8715 -46.8218 -22.7534 -9.4007
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4.6049 5.2802 5.0527 7.2935 11.9779 3.9038 2.5485 4.3136 4.6963 4.6602 2.3798 9.1765 4.3657 4.9197 6.0517 4.1192 5.2783 2.9782 1.6606 2.1450 1.7615 3.8129 5.1299 7.5709 4.8807 5.9080 4.6325 7.4503 6.4666 4.3651 4.0090 4.4980 6.2034 5.0833 5.1160 5.6445 6.9144 4.2266 6.3034 5.7497 5.3805 5.2071 6.9702 7.2426 6.0830 1.0983 4.0063 4.0013 5.0352 1.2776 1.6183 6.7657 6.8635 7.9591 3.8906 1.5526 1.8687 2.2274 2.2565 2.5335 1.7959 1.4678 1.4165 3.0815 1.3407 1.3513 2.2792 2.4389 5.7816 3.9896 2.9190 2.4161 2.3860 2.2916 6.5618 2.3311 2.0753 4.9791 1.2643 2.3409 1.9231 1.6899 1.7346 2.0431 1.4903 1.6281 1.6443 1.3136 2.7808 1.1554 6.3868 1.2859 4.9773 1.5079 3.6455 1.3367 1.4863 2.1197 1.2558 1.1811 1.0694 2.0567 1.0480 1.1057 8.7760 1.0483 1.0935 1.1139 2.4404 5.8718 7.0558 5.8172 6.0094 11.3763 12.3569 1.0488 1.0614 1.0485 1.1017 1.0337 1.1052 1.1021 1.1040 1.1081 1.0616 1.0867 1.1028 1.0934 1.0958 1.1082 1.0900 1.0924 1.0954 1.0930 0.0004 0.0012 0.0018 0.0031 0.0087 0.0252 0.0104 0.0083 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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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 6 6 6 6 7 6 6 6 6 6 6 6 8 8 16 8 8 6 6 6 6 6 6 7 8 8 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 15.99491 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783
7897.7703 15404.5363 18681.4504 0.99920 -0.03973 -0.00543 0.03979 0.99915 0.01077 0.00500 -0.01098 0.99993 1 0.01097 0.00562 0.00464 0.22851 0.11716 0.09661 14.41 30.59 34.66 46.25 64.80 85.94 96.56 107.18 109.95 119.29 154.32 170.47 189.39 207.55 223.64 262.14 274.08 304.50 365.35 369.95 388.25 400.99 416.60 425.10 434.71 481.87 527.98 539.62 570.27 593.79 616.62 629.58 668.75 696.61 734.62 745.46 774.49 843.98 873.53 907.87 948.32 966.72 993.27 1031.86 1049.75 1103.23 1129.16 1133.85 1145.63 1177.05 1214.05 1246.09 1283.10 1285.42 1293.81 1313.61 1340.06 1404.77 1413.31 1445.04 1449.53 1505.35 1534.07 1551.52 1573.04 1610.60 1611.08 1633.50 1643.37 1676.62 1688.72 1730.94 1741.44 1751.72 1763.39 1771.71 1804.45 1806.78 1826.81 1860.80 1865.77 1879.94 1891.08 1936.64 1939.28 1994.71 2019.66 2027.11 2036.87 2079.88 2086.03 2106.76 2123.67 2170.12 2186.50 2236.66 2243.69 2252.03 2303.20 2343.53 2346.55 2352.58 2360.47 2365.83 2366.51 2372.68 2377.71 2382.44 2386.62 2418.69 2531.80 2542.28 2582.56 2582.86 2672.58 2773.57 4583.35 4593.26 4596.23 4616.39 4630.17 4647.07 4673.00 4685.61 4727.66 4786.00 4795.06 4803.95 4825.09 4856.79 4861.47 4911.76 4919.56 4932.52 4950.77 0.387127 0.412430 0.413374 0.327348 -1722.571774 -1722.546471 -1722.545526 -1722.631553 2.885360D-04
MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])OC C35685964 RHF 6-31G(d) (6D,10F) C1 407.091298 |X|Y|Z| 83.797860 57.535907 37.282777
56.436497 14 6 7 16 12 1 1
|36.858105| |12.462522|36.858105| |7.470201|12.451241|36.858105| |4.881171|7.526424|12.487950|36.858105| |3.779436|4.951844|7.647137|12.899083|53.358707| |3.262006|4.046102|5.585947|7.592050|18.000604|36.858105| |3.191289|3.714326|5.050404|5.606644|10.789133|13.678790|36.858105| |2.713841|3.050722|3.808947|4.117847|7.020875|7.885228|13.782421|36.858105| |2.429351|2.761839|3.305853|3.740106|6.161846|6.875665|7.992564|13.751292|36.858105| |2.461652|2.892174|3.447216|4.192625|6.944251|8.002163|6.945503|7.951002|13.777943|36.858105| |2.798582|3.435679|4.272711|5.777899|10.383369|13.629522|7.855082|6.755650|7.829877|13.665286|36.858105| |2.632705|3.281783|3.839283|5.390474|8.354531|7.226069|4.885538|4.352604|4.980048|7.552217|12.199487|36.858105| |2.262404|2.726619|3.082531|4.003204|6.074622|5.237985|4.003211|3.840699|4.638344|6.980726|8.127962|15.537164|73.516695| 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|2.749762|2.750932|3.293669|3.004389|4.530378|2.956325|3.157645|2.705775|2.311238|2.231225|2.455150|2.200026|3.500681|4.010593|26.239995|5.498160|6.625796|5.153970|4.535640|5.096465|7.646894|13.091497|7.880683|53.358707| |3.196752|3.105643|3.689134|3.196851|4.622586|2.958408|3.144266|2.666887|2.273630|2.202649|2.440733|2.196444|3.466922|4.059935|25.654579|5.238486|6.703278|4.665417|3.926760|4.129387|5.475232|8.410383|7.000240|21.659014|73.516695| |2.369461|2.355706|2.733547|2.541673|3.799115|2.536909|2.694870|2.381525|2.072376|1.999934|2.167212|1.967005|3.178395|3.564559|22.092680|4.835264|5.586249|4.146416|3.894606|4.549059|6.690112|8.357486|5.575172|21.759397|16.023992|73.516695| |2.131926|2.179849|2.590023|2.511113|3.979333|2.840835|3.167847|2.895461|2.475285|2.312831|2.432619|2.130264|3.482294|3.720075|22.903311|5.276065|5.249047|4.610105|5.218085|7.934188|14.299758|8.108347|5.258799|9.268317|8.773329|12.657339|73.516695| |1.882133|1.930183|2.258135|2.227704|3.523922|2.601222|2.909374|2.776826|2.419277|2.236423|2.292667|2.010591|3.344548|3.457758|20.006775|4.806809|4.525428|3.792326|4.539015|6.771765|8.032940|5.224237|3.969704|6.176358|6.451615|8.538192|24.153234|36.858105| |17.533279|8.774129|6.774099|4.506610|4.969343|3.090940|3.050271|2.580669|2.291999|2.310584|2.626177|2.468582|3.792123|4.857342|22.654261|4.601424|6.244140|3.046739|2.549638|2.363877|2.508507|2.984706|3.393922|4.180013|6.559078|4.662766|4.021767|1.968700|0.500000| |17.529751|8.760828|5.449792|4.052698|4.353371|2.822694|2.742758|2.395641|2.190163|2.231189|2.502735|2.407633|3.735707|4.759404|19.449387|4.110492|5.241604|2.528840|2.183594|2.018729|2.089595|2.390104|2.682845|3.279156|4.911596|3.766360|3.388546|1.701803|0.301429|0.500000| |17.528253|8.773600|6.768337|4.506860|4.988992|3.301332|3.359951|2.894482|2.551183|2.527242|2.815353|2.577267|3.960743|4.964987|21.345918|4.436064|5.505617|2.872794|2.481212|2.304547|2.396570|2.746863|3.070086|3.731160|5.645210|4.200851|3.867903|1.929093|0.301770|0.301467|0.500000| |8.859501|17.510232|8.854762|6.931407|6.308743|4.036309|3.670464|3.096481|2.868203|3.034543|3.568293|3.447936|5.102213|7.088385|25.154436|5.254165|6.518551|3.014910|2.575894|2.282721|2.270895|2.560662|3.002469|3.309549|4.776028|3.757630|3.580755|1.812369|0.172937|0.212484|0.210688|0.500000| |8.861641|17.513655|8.858239|6.925368|6.265697|3.669496|3.278025|2.722197|2.515129|2.680505|3.206021|3.200752|4.757531|6.785822|27.343497|5.530876|7.841065|3.214601|2.651006|2.339012|2.363794|2.747277|3.298940|3.606819|5.285562|4.073277|3.699605|1.844292|0.210617|0.212616|0.172953|0.304070|0.500000| |6.861913|8.857730|17.518181|8.856017|9.428623|4.921604|4.609371|3.498230|3.006364|3.091503|3.767608|3.410210|4.974367|6.832026|39.793638|7.064737|11.010092|5.053340|3.800212|3.285845|3.396325|4.227486|5.548499|5.345741|8.092275|5.625907|5.075055|2.426927|0.203650|0.140258|0.168714|0.173716|0.212015|0.500000| |6.861186|8.849335|17.507494|8.861989|9.579833|5.940631|5.964879|4.433083|3.677433|3.677597|4.400548|3.713823|5.372319|7.138060|33.806843|6.512083|8.020694|4.369420|3.589839|3.136674|3.138404|3.629663|4.406562|4.499691|6.551290|4.872258|4.783130|2.356782|0.168987|0.140185|0.203448|0.211583|0.173658|0.302929|0.500000| |4.520456|6.842723|8.782198|17.699105|12.622873|7.555364|5.460191|4.231797|4.020052|4.675069|6.514741|6.280609|8.043884|14.188212|39.321299|8.102381|9.065488|4.044125|3.406045|2.818401|2.654831|2.935829|3.623550|3.542901|4.879912|3.993863|4.033989|2.054087|0.110982|0.108336|0.119107|0.206656|0.171339|0.173106|0.209723|0.500000| |4.519134|6.829620|8.816113|17.702497|12.394718|5.772000|4.394595|3.415706|3.200103|3.632366|4.881915|5.082044|6.871930|12.129796|49.955374|9.267721|14.268988|4.587731|3.598974|2.935962|2.815048|3.236758|4.198130|3.923772|5.438467|4.387349|4.217108|2.106106|0.119231|0.108221|0.110959|0.170643|0.205957|0.211460|0.173495|0.307111|0.500000| |3.472277|3.924074|5.540473|5.510751|10.110109|8.948959|17.718445|8.916147|5.663678|4.989808|5.623175|4.001249|5.930881|6.796302|38.864537|7.973640|7.549790|6.173881|5.721048|4.853624|4.436076|4.645810|5.414355|5.073174|6.668042|5.491779|6.416004|3.201883|0.094120|0.081144|0.102808|0.103743|0.094849|0.147512|0.190530|0.139358|0.120443|0.500000| |2.582768|2.803232|3.418701|3.505506|5.711418|5.619950|8.915625|17.693064|8.871152|5.639761|4.889018|3.493551|5.634820|5.528904|24.687023|5.873566|5.048678|3.745598|4.029370|3.782341|3.353887|3.181749|3.335680|3.681145|4.727277|4.265891|5.316612|2.908986|0.068772|0.063595|0.077697|0.078481|0.069350|0.089081|0.111696|0.098516|0.082371|0.214641|0.500000| |2.180022|2.426487|2.815486|3.101555|4.905983|4.950849|5.662528|8.902498|17.683649|8.921736|5.601090|4.091173|7.169026|5.970197|21.728903|5.613651|4.480166|2.992035|3.222676|2.922303|2.542334|2.424263|2.592715|2.854680|3.658833|3.390970|4.074828|2.284037|0.057258|0.055296|0.063828|0.070234|0.061784|0.071917|0.086442|0.092341|0.075514|0.124170|0.213393|0.500000| |2.223342|2.590714|2.978071|3.589336|5.644806|5.704613|4.993782|5.644875|8.891723|17.766233|9.049784|7.267488|14.480308|8.932969|24.932083|6.860112|5.095696|3.067519|3.172904|2.712537|2.350657|2.309946|2.577316|2.716772|3.499904|3.220745|3.690647|2.028830|0.057975|0.056869|0.062991|0.076121|0.067755|0.074756|0.086531|0.111972|0.089680|0.108223|0.123755|0.213956|0.500000| |2.321080|2.618598|3.297142|3.755020|7.173912|5.520639|5.440609|4.633446|4.153040|4.198855|4.720333|3.908912|6.233524|6.409304|47.248763|13.606103|8.230155|8.967118|17.761759|8.930431|5.636433|4.988148|5.675641|4.918306|5.738685|5.699030|7.479655|3.934720|0.065197|0.057325|0.064452|0.069115|0.070003|0.094828|0.092690|0.094731|0.097401|0.146448|0.114489|0.098679|0.100412|0.500000| |2.046624|2.188503|2.652075|2.760036|4.692006|3.568018|3.962617|3.706459|3.219321|3.002524|3.112053|2.649249|4.376768|4.444730|27.805989|7.012246|5.767806|5.658394|8.979670|17.784059|8.902023|5.655038|4.958809|5.609206|6.094087|6.894553|12.645322|7.573416|0.058482|0.050944|0.057809|0.057457|0.058093|0.077994|0.076515|0.070425|0.071821|0.116839|0.102935|0.081870|0.074148|0.216979|0.500000| |3.580372|3.905221|5.187775|4.816152|7.436183|4.177763|4.107219|3.214955|2.749908|2.774056|3.273704|2.952033|4.489256|5.600262|46.766594|8.174829|13.005029|8.914942|5.662342|4.958558|5.615532|8.966795|17.784469|9.992870|13.729021|9.252663|7.572658|3.321013|0.110897|0.083949|0.094721|0.091841|0.106156|0.192599|0.132704|0.105892|0.130123|0.134677|0.083989|0.066781|0.067710|0.124560|0.107713|0.500000| |1.778345|1.842537|2.146769|2.158232|3.430409|2.527989|2.758609|2.636640|2.349154|2.204696|2.263787|2.010697|3.371505|3.448630|19.961913|4.928804|4.509370|3.732446|4.593697|6.758247|7.048545|4.739329|3.772494|5.510457|5.803223|7.666196|16.441779|17.577672|0.051517|0.044896|0.050200|0.048211|0.049351|0.063857|0.061468|0.055404|0.057285|0.082384|0.075343|0.061709|0.056041|0.113568|0.227362|0.087812|0.500000| |1.776083|1.797587|2.068045|2.017563|3.120760|2.295105|2.552133|2.459017|2.163687|2.002853|2.043405|1.811850|3.028329|3.132137|17.482093|4.188394|4.040001|3.185795|3.635025|4.931926|5.910627|4.394981|3.402152|5.669809|6.056070|8.221232|17.044365|17.657762|0.051752|0.044911|0.050664|0.046944|0.047786|0.061668|0.059920|0.051956|0.053223|0.077789|0.072042|0.057326|0.050902|0.089443|0.147429|0.081942|0.299897|0.500000| |1.901232|1.956061|2.299078|2.275470|3.630457|2.757685|3.171489|3.105415|2.672710|2.414710|2.432054|2.094366|3.491582|3.557357|20.077521|4.854170|4.443904|3.758761|4.620171|6.781648|7.036797|4.745905|3.794867|5.482947|5.980016|7.188481|16.432796|17.574026|0.054674|0.047671|0.054633|0.051434|0.051452|0.067652|0.067655|0.058822|0.059009|0.096585|0.092404|0.070523|0.060493|0.114058|0.227665|0.088247|0.298644|0.299691|0.500000|
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