Version2.4 2021-05-01T00:30:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC[C@]1(CC[NH2+]C1)C(=O)N[C@@]2(CCS(=O)(=O)C2)C C62891993 RHF 6-31G(d) (6D,7F) CCC[C@]1(CC[NH2+]C1)C(=O)N[C@@]2(CCS(=O)(=O)C2)C C01[X(C13H25N2O3S1)] 126 C1 339 CCC[C@]1(CC[NH2+]C1)C(=O)N[C@]1(C)CCS(=O)(=O)C1 CCC[C@]1(CC[NH2+]C1)C(=O)N[C@]1(C)CCS(=O)(=O)C1 CCC[C@]1(CC[NH2+]C1)C(=O)N[C@]2(C)CC[S](=O)(=O)C2 InChIKey=QCGJYYQIOYSFSW-CHWSQXEVSA-O InChI=1S/C13H24N2O3S/c1-3-4-13(5-7-14-9-13)11(16)15-12(2)6-8-19(17,18)10-12/h14H,3-10H2,1-2H3,(H,15,16)/p+1/t12-,13-/m1/s1 InChI=1/C13H24N2O3S/c1-3-4-13(5-7-14-9-13)11(16)15-12(2)6-8-19(17,18)10-12/h14H,3-10H2,1-2H3,(H,15,16)/p+1/t12-,13-/m1/s1/fC13H25N2O3S/h14-15H/q+1 CCC[C@]1(CC[NH2+]C1)C(=O)N[C@@]2(CCS(=O)(=O)C2)C C01[X(C13H25N2O3S1)] 126 C01 339 CCC[C@]1(CC[NH2+]C1)C(=O)N[C@]1(C)CCS(=O)(=O)C1 CCC[C@]1(CC[NH2]C1)C(=O)N[C@]1(C)CC[S@](=O)([O])C1 CCC[C@]1(CC[NH2]C1)C(=O)N[C@]2(C)CC[S]([O])(=O)C2 InChIKey=XIVQUHIKZVEWFM-CHWSQXEVSA-N InChI=1S/C13H25N2O3S/c1-3-4-13(5-7-14-9-13)11(16)15-12(2)6-8-19(17,18)10-12/h3-10,14H2,1-2H3,(H,15,16)/t12-,13-/m1/s1 InChI=1/C13H25N2O3S/c1-3-4-13(5-7-14-9-13)11(16)15-12(2)6-8-19(17,18)10-12/h3-10,14H2,1-2H3,(H,15,16)/t12-,13-/m1/s1/f/h15H 1884.7562682544 -1237.6042785 1-A 5551.7833 78 261 339 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.29669 -20.67610 -20.67119 -20.66156 -15.83107 -15.72668 -11.49238 -11.44175 -11.43072 -11.42951 -11.40614 -11.38780 -11.37879 -11.37708 -11.37539 -11.36760 -11.34071 -11.33662 -11.31546 -9.27503 -6.96090 -6.95971 -6.95968 -1.57677 -1.54185 -1.47602 -1.45895 -1.38775 -1.27310 -1.25054 -1.18232 -1.16576 -1.15580 -1.12445 -1.06812 -1.04287 -1.01948 -1.00156 -0.94598 -0.94236 -0.93258 -0.91970 -0.89705 -0.88295 -0.83666 -0.81884 -0.80657 -0.79004 -0.77497 -0.77444 -0.75964 -0.75211 -0.74846 -0.74159 -0.72952 -0.72576 -0.71192 -0.70280 -0.69584 -0.69034 -0.68259 -0.66950 -0.66554 -0.66118 -0.65764 -0.64447 -0.64325 -0.62674 -0.61563 -0.60853 -0.60746 -0.60077 -0.59228 -0.58885 -0.58084 -0.55024 -0.54420 -0.52646 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.03372 0.05104 0.05902 0.09351 0.09551 0.09978 0.11982 0.12415 0.13224 0.13811 0.14289 0.14733 0.15365 0.15845 0.16273 0.16891 0.17222 0.18050 0.18463 0.19749 0.20476 0.20730 0.21868 0.22030 0.22322 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0.01014 0.52888 0.26639 0.21124 48.54 84.83 113.85 131.34 135.46 160.41 199.18 223.02 249.33 274.89 291.56 328.68 373.91 384.79 414.53 426.08 465.15 472.14 507.82 532.05 542.07 564.90 603.70 645.62 689.65 693.83 720.56 760.48 860.77 906.67 929.91 959.17 1031.89 1123.96 1148.34 1185.69 1221.43 1249.62 1260.93 1310.28 1331.97 1339.33 1371.60 1382.44 1396.92 1429.34 1457.72 1484.54 1491.28 1507.00 1553.69 1561.14 1592.94 1606.48 1650.81 1672.54 1700.35 1707.33 1720.25 1766.27 1791.73 1797.38 1800.37 1865.46 1899.22 1936.54 1953.38 1987.63 1988.65 2017.92 2024.72 2038.29 2062.63 2070.43 2077.19 2087.87 2099.37 2131.60 2141.40 2167.61 2190.93 2220.77 2234.94 2260.54 2262.60 2269.13 2311.88 2317.84 2347.47 2350.13 2352.45 2361.63 2363.90 2364.35 2370.15 2372.56 2381.67 2390.77 2456.45 2662.90 2784.88 4596.92 4616.24 4618.71 4633.96 4647.61 4670.67 4671.61 4682.36 4711.12 4723.12 4724.99 4729.75 4730.37 4731.63 4741.48 4758.57 4765.10 4815.02 4820.79 4853.67 4866.73 4872.70 5127.30 5377.89 5587.87 0.418960 0.437369 0.438313 0.372941 -1237.185318 -1237.166909 -1237.165965 -1237.231337 2.192588D-04 MUNgauss RevisionA2.1 retrievium 01-May-2021 DUDE CCC[C@]1(CC[NH2+]C1)C(=O)N[C@@]2(CCS(=O)(=O)C2)C C62891993 RHF 6-31G(d) (6D,10F) C1 289.158590 |X|Y|Z| 39.723189 58.226474 24.155142 38.228864 12 6 7 16 9 2 1 |36.858105| |12.463226|36.858105| |7.507204|12.428486|36.858105| |4.839670|7.360936|12.360138|36.858105| |4.167687|5.979362|7.389025|12.358365|36.858105| |3.150683|4.098327|4.983254|7.773940|12.410311|36.858105| |3.045253|3.852356|5.061942|8.004290|7.880539|12.542921|53.358707| |2.841328|3.565367|4.493570|6.836302|6.262229|8.982599|25.487322|0.500000| |2.719195|3.298030|4.229664|5.847058|5.975786|9.006387|25.737544|0.327749|0.500000| |3.749330|4.837792|7.485083|12.386503|8.041852|7.832782|17.315532|0.257887|0.253115|36.858105| |4.213329|6.126618|7.392067|12.320755|7.598388|6.236838|8.858032|0.190260|0.135127|7.600317|36.858105| |3.623116|5.052165|5.386841|7.979652|7.125471|6.400245|7.992394|0.178367|0.124991|5.721349|15.847533|73.516695| |4.015655|5.299528|6.283490|7.716260|5.072450|4.500607|6.972434|0.156159|0.114817|6.254683|14.107777|15.093294|53.358707| |3.245149|3.966572|4.270463|4.909615|3.799887|3.590605|5.425858|0.126224|0.094001|4.369348|7.584164|11.805665|17.603834|36.858105| |2.907292|3.333362|3.675307|3.971660|3.113449|3.003624|4.708528|0.108036|0.085256|3.866909|5.140030|7.893927|10.708259|12.327454|36.858105| |2.591646|2.965786|3.427302|3.862065|3.074648|3.125223|5.199563|0.123342|0.096429|4.152405|4.688255|7.263354|8.677135|7.578501|12.353745|36.858105| |2.443065|2.888360|3.316927|4.068163|3.406939|3.699504|6.214635|0.162645|0.113285|4.404652|5.184972|8.754313|8.351760|7.199106|7.131900|10.580038|388.023441| |2.584463|3.120588|3.770762|4.981754|4.157541|4.827947|9.219657|0.278808|0.164113|6.013372|5.938508|9.711742|8.465032|5.806740|5.336848|7.190876|92.951530|73.516695| |2.067138|2.381240|2.659762|3.150777|2.789956|3.075743|4.954985|0.124539|0.094823|3.401705|3.793723|6.725336|5.766450|4.996514|5.213081|7.101339|94.782744|13.677402|73.516695| |2.685186|3.255672|3.530269|4.310413|3.627159|3.717022|5.635368|0.140013|0.098569|4.083305|6.341334|11.708682|10.444610|12.374966|7.872002|7.162582|75.965746|12.830961|12.699612|36.858105| |3.308880|3.950284|3.839615|4.108924|3.384756|3.090572|4.369696|0.097418|0.077119|3.476998|5.890402|10.163102|10.482520|12.475192|7.449186|4.910436|33.511419|7.159100|6.735438|7.504690|36.858105| |17.580375|8.805495|5.475531|4.017474|3.649000|2.829315|3.656913|0.070540|0.067102|3.168998|3.701576|5.922095|4.808213|2.989212|2.667737|2.357420|15.954456|4.153262|3.425877|2.505782|3.170559|0.500000| |17.544296|8.763644|6.793538|4.481009|3.680122|2.903386|3.966974|0.076665|0.072785|3.639826|4.049836|6.069190|5.615990|3.371000|3.123286|2.745010|17.761237|4.625697|3.748185|2.719964|3.424497|0.302010|0.500000| |17.552271|8.769958|6.805801|4.487730|4.042613|3.086026|4.047854|0.075680|0.075110|3.652684|3.713368|5.747635|4.748714|2.842546|2.595911|2.384818|16.101490|4.323226|3.441296|2.422639|2.830562|0.302070|0.301520|0.500000| |8.864052|17.529354|8.815583|6.736280|5.358001|3.888018|5.026751|0.098768|0.087057|4.478125|6.899643|10.227507|8.426615|4.690711|3.757602|3.193122|22.070754|5.774553|4.511634|3.684875|4.943581|0.213574|0.210622|0.172991|0.500000| |8.869789|17.547913|8.839547|6.753984|6.689983|4.355702|5.190967|0.096670|0.091059|4.500706|5.546545|8.881169|6.127557|3.514668|2.931746|2.664469|19.119840|5.218649|4.006370|3.034030|3.531727|0.213659|0.172997|0.210913|0.304164|0.500000| |6.904409|8.858283|17.537287|8.902833|6.901212|4.808367|6.576475|0.114487|0.117573|6.986996|5.456500|7.722208|6.445912|3.477071|3.114120|3.004874|20.801242|5.988414|4.281316|3.005415|3.151810|0.141072|0.169358|0.205169|0.173467|0.212161|0.500000| |6.947092|8.847842|17.506949|8.783337|5.435419|4.180195|6.225485|0.117416|0.109036|6.882591|6.651493|8.482055|9.221959|4.569316|4.148006|3.821752|24.658717|6.841302|4.896283|3.610822|4.009275|0.141431|0.206240|0.171268|0.209896|0.173599|0.305727|0.500000| |4.170404|6.080274|6.264299|8.673310|17.676026|8.802653|7.909234|0.142627|0.129051|5.721880|7.172017|13.826069|6.521091|3.752638|2.995596|2.872820|22.771854|6.623870|4.736422|3.596509|3.512232|0.105562|0.100161|0.109507|0.159151|0.206674|0.156453|0.131755|0.500000| |4.309904|5.830090|7.167097|8.844322|17.576705|8.807995|8.670203|0.138796|0.149880|6.912962|5.546504|9.085009|5.661240|3.213545|2.745250|2.724076|20.790076|6.235833|4.358996|3.036671|2.921214|0.103776|0.103477|0.122713|0.134888|0.188119|0.219555|0.144858|0.301418|0.500000| |2.882064|3.714381|4.239276|6.271117|8.703803|17.703224|12.279177|0.236651|0.193765|5.961385|6.096740|12.793077|6.009864|3.704180|3.022566|3.124908|27.602718|8.796344|5.817927|4.039353|3.217898|0.073525|0.074227|0.077086|0.102165|0.109885|0.110006|0.101718|0.223630|0.175887|0.500000| |2.862501|3.560552|4.224002|5.756790|8.660436|17.658838|12.233789|0.185143|0.235823|6.176521|4.636569|8.402536|4.918896|2.990344|2.589152|2.715686|22.404882|7.126657|4.832629|3.097304|2.631014|0.072032|0.073139|0.079845|0.092158|0.106597|0.119919|0.100052|0.188243|0.224248|0.300261|0.500000| |3.736432|4.581389|7.062468|8.795104|7.078147|6.695538|12.343459|0.182676|0.229982|17.620208|5.515404|7.919845|6.495690|3.554561|3.267049|3.490795|25.471070|8.234733|5.164921|3.319441|2.962227|0.086948|0.100115|0.105697|0.112329|0.120300|0.217406|0.179041|0.141287|0.200416|0.139099|0.167124|0.500000| |3.489842|4.304465|6.324887|8.526953|5.672472|5.709553|12.316407|0.236431|0.207780|17.687798|6.973167|9.209466|9.340918|4.828849|4.529352|5.151612|36.695359|12.770233|6.819619|4.435081|3.644953|0.082453|0.097974|0.093182|0.115022|0.107516|0.159025|0.186518|0.125075|0.139009|0.134419|0.131449|0.299610|0.500000| |4.400283|5.577260|7.055036|7.392998|4.693267|4.079171|6.458771|0.137903|0.109862|6.345453|9.445314|10.911167|26.075740|9.032701|7.649447|6.273683|37.449442|9.629576|6.748262|5.771269|6.317526|0.104133|0.131350|0.105921|0.173542|0.124873|0.145569|0.245854|0.119700|0.112482|0.106970|0.093850|0.139995|0.204961|0.500000| |3.167407|3.528394|3.890426|3.941330|3.035052|2.845121|4.432158|0.098043|0.080888|3.804977|4.799943|7.121944|9.899257|8.685116|17.569535|8.733193|37.702376|7.943430|7.300881|5.612312|6.535604|0.079918|0.097636|0.077976|0.109923|0.083969|0.091350|0.127890|0.080636|0.075832|0.077782|0.068833|0.091487|0.124115|0.231639|0.500000| |2.590021|2.903114|3.087387|3.290919|2.701159|2.628033|4.011308|0.091526|0.073872|3.187827|4.157629|6.780305|7.740826|8.872404|17.593483|8.810411|42.907696|7.836706|8.936956|6.971054|7.109185|0.067436|0.077004|0.064494|0.091023|0.072187|0.074145|0.094672|0.073484|0.066860|0.074491|0.063910|0.076675|0.100491|0.151080|0.304118|0.500000| |2.728309|3.109182|3.753091|4.191009|3.244614|3.287652|5.697277|0.131959|0.106773|4.793521|4.753405|7.047455|8.599248|6.233245|8.634556|17.632277|57.374779|12.942829|10.081565|5.617738|4.257264|0.067724|0.080783|0.070529|0.090585|0.076860|0.092368|0.119400|0.081973|0.080818|0.088518|0.079698|0.112242|0.178030|0.188896|0.218286|0.174253|0.500000| |2.285359|2.551132|2.885224|3.174642|2.627769|2.695208|4.393494|0.102528|0.083893|3.421693|3.711891|5.970756|6.407437|5.606990|8.652540|17.634140|57.241949|10.013126|12.636634|5.648853|4.127165|0.058426|0.067330|0.058953|0.075702|0.064401|0.071907|0.088568|0.068799|0.065795|0.075231|0.066521|0.082781|0.114346|0.130316|0.191176|0.223336|0.300796|0.500000| |2.407697|2.832376|2.984245|3.481020|3.033946|3.104039|4.593565|0.110658|0.082961|3.317831|4.744472|8.915152|7.599570|8.818106|7.020192|6.208838|58.005761|9.693999|12.569597|17.601352|7.024164|0.063428|0.068075|0.060526|0.088935|0.073876|0.071921|0.085118|0.084769|0.072356|0.093787|0.074000|0.077674|0.099334|0.126974|0.141104|0.205009|0.132314|0.151540|0.500000| |2.696518|3.344063|3.584608|4.573996|4.051778|4.252543|6.142886|0.154636|0.105247|4.203614|6.920375|15.092598|9.444988|8.584098|5.597991|5.309191|56.962066|12.242855|10.671483|17.699691|6.461390|0.070278|0.074124|0.067868|0.104720|0.089052|0.085087|0.097767|0.114331|0.091714|0.135306|0.096425|0.094357|0.120268|0.143111|0.123302|0.140255|0.126946|0.121649|0.299703|0.500000| |3.406233|4.203521|3.918994|4.286785|3.677844|3.306082|4.472855|0.098823|0.078149|3.475457|6.298028|12.070117|9.487189|8.829031|5.452651|4.091398|30.254717|6.813439|6.196050|6.766629|17.600841|0.092147|0.094508|0.080652|0.149918|0.107835|0.089214|0.108260|0.110400|0.086813|0.097533|0.077580|0.082315|0.097349|0.154003|0.136318|0.143291|0.101885|0.096839|0.172250|0.187925|0.500000| |2.812681|3.234778|3.155537|3.363899|2.877893|2.705798|3.829412|0.085844|0.069021|2.969735|4.521757|8.100596|7.590302|8.796321|6.779642|4.614514|31.607904|6.472992|6.762919|6.892211|17.574599|0.075964|0.081020|0.068128|0.108053|0.082115|0.074346|0.091469|0.082852|0.070109|0.078990|0.065185|0.071530|0.086945|0.134127|0.160470|0.212082|0.107777|0.113736|0.212318|0.161103|0.300948|0.500000| |3.702449|4.271863|4.017332|3.999007|3.243259|2.878049|4.066526|0.088185|0.072451|3.352308|5.320229|8.636893|9.531303|8.836780|6.794885|4.466523|28.338709|6.290207|5.790201|5.478607|17.562355|0.098945|0.109749|0.085909|0.152188|0.102466|0.091029|0.120051|0.092881|0.079608|0.081154|0.068927|0.081032|0.097694|0.180552|0.193011|0.177866|0.112345|0.105954|0.142847|0.134554|0.300763|0.301164|0.500000| 1236.226166 -6658.008347 2439.005181 -139.583690 -3122.360690 1884.756404 -1237.604286 2.001115 4056000000000002 42A827ED86787FFB 4233B1AC74278A95 41498EBE7FFFFFFD 40417FFFFFFFFFFF 41F544E5948FFFFF