Version2.4 2021-04-29T23:28:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 10-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1CS(=O)(=O)C[C@H]1CNS(=O)(=O)N2CC[NH2+]CC2 C40862252 RHF 6-31G(d) (6D,7F) C1CS(=O)(=O)C[C@H]1CNS(=O)(=O)N2CC[NH2+]CC2 C01[X(C9H20N3O4S2)] 108 C1 318 O=S1(=O)CC[C@@H](C1)CNS(=O)(=O)N1CC[NH2+]CC1 O=S1(=O)CC[C@@H](C1)CNS(=O)(=O)N1CC[NH2+]CC1 O=[S]1(=O)CC[C@H](CN[S](=O)(=O)N2CC[NH2+]CC2)C1 InChIKey=AVNZCVXZNDZPFJ-SECBINFHSA-O InChI=1S/C9H19N3O4S2/c13-17(14)6-1-9(8-17)7-11-18(15,16)12-4-2-10-3-5-12/h9-11H,1-8H2/p+1/t9-/m1/s1 InChI=1/C9H19N3O4S2/c13-17(14)6-1-9(8-17)7-11-18(15,16)12-4-2-10-3-5-12/h9-11H,1-8H2/p+1/t9-/m1/s1/fC9H20N3O4S2/h10H/q+1 C1CS(=O)(=O)C[C@H]1CNS(=O)(=O)N2CC[NH2+]CC2 C01[X(C9H20N3O4S2)] 108 C01 318 O=S1(=O)CC[C@@H](C1)CNS(=O)(=O)N1CC[NH2+]CC1 O=S(=O)(N1CC[NH2]CC1)NC[C@H]1CC[S@@](=O)([O])C1 [O][S]1(=O)CC[C@H](CN[S](=O)(=O)N2CC[NH2]CC2)C1 InChIKey=LEYUSPKUGRZAMG-SECBINFHSA-N InChI=1S/C9H20N3O4S2/c13-17(14)6-1-9(8-17)7-11-18(15,16)12-4-2-10-3-5-12/h9,11H,1-8,10H2/t9-/m1/s1 InChI=1/C9H20N3O4S2/c13-17(14)6-1-9(8-17)7-11-18(15,16)12-4-2-10-3-5-12/h9,11H,1-8,10H2/t9-/m1/s1 1849.8802039108 -1609.9040285 1-A 7783.9923 79 239 318 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.36290 -92.25053 -20.68877 -20.68871 -20.62203 -20.62039 -15.88331 -15.75279 -15.72932 -11.46886 -11.46536 -11.44289 -11.44083 -11.38859 -11.35558 -11.35146 -11.34744 -11.34381 -9.33129 -9.22891 -7.01777 -7.01745 -7.01701 -6.91478 -6.91373 -6.91358 -1.62869 -1.53303 -1.51866 -1.49246 -1.41561 -1.41431 -1.37495 -1.24325 -1.23900 -1.16881 -1.13289 -1.09379 -1.08227 -1.05439 -1.02390 -0.97788 -0.94927 -0.91876 -0.89568 -0.88089 -0.86174 -0.85034 -0.83882 -0.82550 -0.80601 -0.79800 -0.77843 -0.77387 -0.75592 -0.75279 -0.74814 -0.73448 -0.72648 -0.71801 -0.71084 -0.70112 -0.69364 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503.65 520.83 584.69 631.09 656.48 667.31 672.56 699.05 728.58 771.20 832.84 853.10 886.52 893.27 971.93 993.56 1067.12 1134.77 1174.05 1209.50 1236.24 1282.50 1320.23 1359.78 1363.73 1399.97 1431.04 1444.76 1520.18 1541.21 1579.14 1599.83 1616.70 1622.83 1630.62 1637.77 1685.89 1700.63 1767.09 1802.11 1834.63 1845.78 1882.38 1887.45 1891.27 1918.24 1977.57 1998.54 2028.68 2067.91 2081.92 2092.61 2095.41 2115.73 2118.89 2139.57 2157.82 2173.48 2176.50 2222.52 2239.24 2251.17 2260.38 2282.56 2306.43 2322.63 2327.55 2345.54 2351.85 2360.02 2362.31 2376.85 2379.06 2630.87 4658.55 4663.11 4668.39 4695.81 4701.86 4705.48 4720.61 4724.09 4734.32 4743.95 4783.21 4783.85 4798.65 4801.02 4818.65 4838.44 4847.80 5269.10 5359.08 5495.99 0.349272 0.365800 0.366745 0.302769 -1609.554756 -1609.538228 -1609.537284 -1609.601260 2.145766D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE C1CS(=O)(=O)C[C@H]1CNS(=O)(=O)N2CC[NH2+]CC2 C40862252 RHF 6-31G(d) (6D,10F) C1 298.089525 |X|Y|Z| 24.080906 23.079602 81.675561 35.672298 14 6 7 16 9 3 2 |36.858105| |12.418065|36.858105| |7.321130|10.711392|388.023441| |4.949358|7.109662|94.711187|73.516695| |6.308374|7.309774|93.980767|13.583464|73.516695| |7.533012|7.371901|76.048398|12.672043|13.023439|36.858105| |12.145244|7.508702|51.217783|8.751701|10.941655|12.327916|36.858105| |8.735270|5.965748|38.602116|7.425151|8.171949|8.873380|17.620479|0.500000| |7.403239|5.143567|38.662365|7.013888|10.173804|7.560917|12.428527|0.247717|36.858105| |6.206845|4.238799|28.670426|5.544597|7.587247|4.934593|7.543866|0.191035|12.959594|53.358707| |4.531201|3.350214|22.534668|4.628024|5.695236|3.943275|5.457055|0.164308|7.062582|16.114619|388.023441| |3.950844|2.997379|19.470888|4.075017|4.962120|3.185537|4.219204|0.124120|4.993216|10.656577|94.588233|73.516695| |4.458372|3.376860|22.704150|4.755046|5.444712|4.207698|5.711980|0.198683|6.255923|10.221213|95.160431|13.691753|73.516695| |3.488564|2.782556|19.919500|4.197229|5.174613|3.439840|4.246572|0.121940|5.746922|10.177016|81.361308|13.413334|13.830920|53.358707| |3.082803|2.520729|18.100914|3.843791|4.862817|2.949493|3.524695|0.096815|4.719840|8.321003|50.936271|11.450753|8.947150|17.804616|36.858105| |2.633367|2.191810|15.370415|3.330491|4.066781|2.446625|2.885501|0.080945|3.561105|6.166689|39.887887|10.954824|7.566067|10.464700|12.478355|36.858105| |2.351363|1.992321|14.065085|3.100895|3.646520|2.269811|2.615641|0.075186|3.108294|5.065832|34.103298|8.831076|7.271163|9.067201|7.685535|12.604713|53.358707| |2.200886|1.892718|13.589344|3.017664|3.541381|2.186249|2.463975|0.070169|2.933380|4.600068|29.310539|7.232943|6.429511|7.985649|6.937760|9.162266|25.664333|0.500000| |2.158259|1.846337|12.909635|2.869695|3.333211|2.054394|2.352487|0.067761|2.723203|4.402197|28.932619|7.895159|6.339475|6.870508|5.680620|9.175663|25.674639|0.328671|0.500000| |2.523169|2.119049|14.901712|3.285234|3.777698|2.479818|2.882649|0.085669|3.361125|5.413293|40.062953|9.626731|9.330870|10.498896|6.548099|7.540906|17.171257|0.255052|0.254679|36.858105| |2.906795|2.409744|17.342250|3.771321|4.398015|2.998820|3.507563|0.104428|4.280972|6.713215|50.823460|9.937090|12.071092|17.796342|7.837460|6.543973|10.490258|0.194006|0.157957|12.486807|36.858105| |17.578027|8.925278|44.970487|7.767010|11.629628|5.949791|8.687236|0.179501|7.443043|9.289825|32.636102|7.363765|7.409554|4.866424|3.283511|2.788456|3.298284|0.062925|0.061758|2.537176|2.896664|0.500000| |17.605818|8.808173|38.166378|7.273142|8.285191|5.742294|8.653426|0.227846|5.898657|7.718268|32.453090|7.391413|8.219840|4.597230|2.963250|2.606585|3.194451|0.060342|0.060432|2.544042|2.865585|0.302888|0.500000| |8.675424|17.597920|57.738020|12.178062|9.682820|6.605916|6.349693|0.157835|4.336604|5.003128|21.932255|4.937232|5.740032|3.499384|2.306387|2.036248|2.562569|0.049690|0.048743|2.024020|2.283733|0.174516|0.217824|0.500000| |8.644946|17.622281|57.170905|10.922710|12.032970|5.351724|5.506720|0.126845|4.313153|5.122274|21.317566|4.931839|5.232831|3.442958|2.353537|2.074029|2.549451|0.049495|0.048563|1.961578|2.193529|0.223474|0.194988|0.299824|0.500000| |6.211579|6.531743|57.718250|12.287718|9.708466|17.607773|8.679133|0.226485|5.610048|5.598844|25.221704|5.190903|7.062922|4.218701|2.642656|2.246473|2.894360|0.056899|0.053904|2.352525|2.806273|0.134119|0.146539|0.188852|0.133773|0.500000| |5.565651|5.366039|57.349045|10.951264|12.186708|17.601690|8.571585|0.189764|7.368365|6.419074|27.235213|5.425372|7.166948|4.845189|3.061534|2.493776|3.166936|0.063096|0.058016|2.531919|3.124467|0.135565|0.124106|0.134741|0.119246|0.300967|0.500000| |5.423880|4.211700|33.515672|6.489926|8.635276|6.947306|8.812445|0.214234|17.614018|12.555910|48.726727|8.240629|11.606282|8.843184|5.005138|3.662256|4.489710|0.087922|0.078917|3.645062|4.947724|0.146000|0.128394|0.103694|0.099393|0.151265|0.216721|0.500000| |6.765592|5.159409|41.746735|7.372581|12.796342|6.907158|8.817961|0.174302|17.620655|12.585816|38.440614|7.548250|8.300013|6.592666|4.397004|3.337176|3.903844|0.076343|0.070362|2.984791|3.684203|0.211577|0.143854|0.116078|0.125409|0.139442|0.196630|0.303212|0.500000| |6.656321|4.416079|28.017539|5.418120|7.495199|4.452074|6.653878|0.165985|8.935242|25.924305|62.046127|13.870538|10.675000|7.824341|5.235107|4.214829|4.638964|0.085454|0.084555|3.538849|4.094297|0.226022|0.174549|0.104678|0.112462|0.104650|0.114407|0.178713|0.215635|0.500000| |2.802949|2.358451|17.424852|3.746283|4.722382|2.825522|3.234643|0.087894|4.288297|6.791671|38.375899|8.429090|7.531068|12.569219|17.556378|8.812051|9.305976|0.200082|0.142609|5.725397|7.056952|0.082346|0.073815|0.060095|0.061306|0.070415|0.083523|0.131500|0.114825|0.119271|0.500000| |3.376046|2.725288|19.438562|4.060722|5.356350|3.088699|3.754536|0.099662|5.198630|9.711052|49.534410|11.654305|8.355986|12.409694|17.649383|8.912989|7.602370|0.141852|0.126756|4.909517|5.669152|0.103521|0.088915|0.068011|0.071366|0.075445|0.088168|0.143476|0.140511|0.176822|0.303965|0.500000| |2.386989|2.025497|14.292056|3.122654|3.823413|2.224206|2.568453|0.071011|3.130806|5.222141|30.997625|8.482802|6.135187|7.594848|8.759618|17.625122|12.331806|0.226056|0.220501|5.556998|4.937727|0.070826|0.065252|0.052201|0.053872|0.056750|0.063208|0.088719|0.084113|0.101878|0.214236|0.208692|0.500000| |2.747897|2.258371|15.439048|3.334533|4.050106|2.442282|2.939751|0.083239|3.543956|6.392079|42.915454|13.982452|7.934198|9.292266|8.797979|17.670122|12.380886|0.180719|0.225716|6.842464|5.722151|0.081098|0.077053|0.058392|0.059551|0.062561|0.067821|0.097966|0.091194|0.126439|0.172945|0.214391|0.299081|0.500000| |2.253373|1.931617|13.669946|3.059361|3.440555|2.263997|2.563599|0.076405|2.907569|4.484934|31.129336|7.467130|7.751642|7.599298|4.924415|5.552690|12.324163|0.225676|0.220681|17.624846|8.751700|0.062386|0.063176|0.051750|0.049772|0.060484|0.064480|0.088057|0.072543|0.082466|0.129033|0.108267|0.126196|0.141259|0.500000| |2.623625|2.179310|14.966981|3.290919|3.760566|2.479536|2.941381|0.088732|3.347099|5.555662|43.297331|11.475701|10.177438|9.347599|5.752344|6.855923|12.383199|0.180812|0.225222|17.634294|8.770278|0.073083|0.075020|0.058073|0.056085|0.065709|0.068930|0.097698|0.081707|0.103337|0.132630|0.128936|0.141286|0.203428|0.299784|0.500000| 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