Version2.4 2021-04-30T01:27:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@H](C)N(CC(=O)[O-])C(=O)c1cc2c(s1)CCC2 C37589529 RHF 6-31G(d) (6D,7F) CC[C@H](C)N(CC(=O)[O-])C(=O)c1cc2c(s1)CCC2 C01[X(C14H18N1O3S1)] 105 C1 325 CC[C@@H](N(C(=O)c1sc2c(c1)CCC2)CC(=O)[O-])C CC[C@@H](N(C(=O)c1sc2c(c1)CCC2)CC(=O)[O-])C CC[C@H](C)N(CC([O-])=O)C(=O)c1sc2CCCc2c1 InChIKey=OUNBXRLGXLQHML-VIFPVBQESA-M InChI=1S/C14H19NO3S/c1-3-9(2)15(8-13(16)17)14(18)12-7-10-5-4-6-11(10)19-12/h7,9H,3-6,8H2,1-2H3,(H,16,17)/p-1/t9-/m0/s1 InChI=1/C14H19NO3S/c1-3-9(2)15(8-13(16)17)14(18)12-7-10-5-4-6-11(10)19-12/h7,9H,3-6,8H2,1-2H3,(H,16,17)/p-1/t9-/m0/s1/fC14H18NO3S/q-1 CC[C@H](C)N(CC(=O)[O-])C(=O)c1cc2c(s1)CCC2 C01[X(C14H18N1O3S1)] 105 C01 325 CC[C@@H](N(C(=O)c1sc2c(c1)CCC2)CC(=O)[O-])C CC[C@@H]([N]([C](=O)C1=[CH][C]2=C(S1)CCC2)C[C]([O])[O])C CC[C@H](C)N(C[C]([O])[O])C(=O)c1sc2CCCc2c1 InChIKey=PRAUCPPXQHCLKP-VIFPVBQESA-N InChI=1S/C14H18NO3S/c1-3-9(2)15(8-13(16)17)14(18)12-7-10-5-4-6-11(10)19-12/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1 InChI=1/C14H18NO3S/c1-3-9(2)15(8-13(16)17)14(18)12-7-10-5-4-6-11(10)19-12/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1 1628.8615873679 -1217.2188912 1-A 6290.0140 75 250 325 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.85520 -20.39248 -20.30720 -20.30281 -15.45441 -11.22936 -11.15134 -11.14838 -11.14756 -11.14579 -11.14531 -11.14443 -11.13864 -11.12692 -11.12369 -11.11443 -11.11098 -11.10432 -11.08789 -8.86306 -6.54532 -6.54438 -6.54273 -1.26149 -1.19486 -1.11580 -1.08998 -1.08544 -0.99880 -0.95467 -0.90282 -0.88067 -0.86123 -0.83164 -0.82335 -0.76396 -0.73834 -0.70530 -0.65895 -0.61574 -0.59398 -0.56939 -0.55731 -0.55003 -0.54294 -0.52894 -0.50298 -0.48848 -0.47917 -0.46793 -0.46021 -0.45542 -0.43882 -0.43350 -0.42554 -0.42151 -0.41497 -0.40891 -0.40800 -0.40546 -0.39590 -0.39410 -0.38153 -0.37403 -0.36250 -0.35610 -0.34953 -0.33510 -0.29376 -0.26010 -0.22583 -0.21987 -0.20320 -0.20152 -0.19136 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.23223 0.30333 0.31388 0.32271 0.33543 0.34861 0.36344 0.36867 0.37474 0.37962 0.38845 0.39790 0.40051 0.40725 0.41715 0.43005 0.43326 0.43587 0.44910 0.45226 0.45780 0.46212 0.46435 0.47608 0.47958 0.49830 0.50724 0.52058 0.53135 0.53655 0.54874 0.55172 0.58782 0.59342 0.60165 0.61851 0.63843 0.64252 0.66990 0.68252 0.71985 0.73626 0.77013 0.78212 0.79129 0.80548 0.81253 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2.42181 2.44455 2.45798 2.47309 2.48149 2.50597 2.51467 2.52810 2.54057 2.55264 2.56242 2.57364 2.58517 2.61428 2.63120 2.64924 2.66214 2.67504 2.68172 2.70610 2.73853 2.74214 2.75382 2.77822 2.81277 2.81726 2.85656 2.86253 2.88338 2.89514 2.91413 2.92739 2.94227 2.96110 2.97536 2.97858 3.00607 3.03287 3.06229 3.06621 3.07351 3.09876 3.12640 3.17665 3.19692 3.21672 3.26510 3.29266 3.31227 3.33641 3.46062 3.47779 3.49151 3.53200 3.57919 3.58500 3.63111 3.75722 3.77747 4.46511 4.51286 4.64193 4.65136 4.66105 4.68207 4.71893 4.75529 4.79271 4.82378 4.90519 4.95323 4.97479 5.03895 5.08352 5.14144 5.14225 5.17947 5.26798 11.52638 -6.3879 -8.4240 2.0662 10.7721 |XX|YY|ZZ|XY|XZ|YZ| -131.0358 -164.9739 -134.7947 -16.0198 -2.1244 -8.3169 |XX|YY|ZZ|XY|XZ|YZ| 12.5656 -21.3724 8.8067 -16.0198 -2.1244 -8.3169 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -11.6620 -89.7776 1.2382 -70.9655 -16.7422 -12.8047 -7.3495 -3.1727 -11.9243 -13.2804 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1386.33 1392.71 1408.51 1412.38 1432.43 1509.95 1532.76 1555.16 1569.20 1592.60 1608.19 1670.60 1714.76 1739.53 1766.83 1812.09 1816.42 1872.49 1877.27 1933.71 1935.31 1943.86 1993.53 2049.40 2053.77 2086.75 2107.43 2112.14 2126.30 2177.39 2212.97 2218.61 2227.72 2249.38 2259.31 2304.08 2345.78 2351.24 2352.16 2361.89 2366.82 2368.84 2379.48 2381.51 2392.59 2396.29 2561.78 2660.76 2748.66 4573.90 4577.58 4591.35 4593.00 4601.71 4618.80 4627.80 4639.38 4657.41 4678.93 4686.68 4688.13 4690.78 4718.71 4751.09 4780.69 4797.15 4900.27 0.325348 0.343296 0.344240 0.277582 -1216.893543 -1216.875595 -1216.874651 -1216.941310 2.235754D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC[C@H](C)N(CC(=O)[O-])C(=O)c1cc2c(s1)CCC2 C37589529 RHF 6-31G(d) (6D,10F) C1 280.100740 |X|Y|Z| 66.625548 37.770426 20.599153 37.286133 8 6 16 7 1 |36.858105| |12.466747|36.858105| |7.402649|12.392527|36.858105| |6.863618|8.958680|17.688119|0.500000| |4.863017|7.518936|12.443031|0.248942|36.858105| |6.325725|7.650245|12.983087|0.259316|7.657433|53.358707| |4.960087|5.978416|7.617065|0.157558|6.449102|17.773694|36.858105| |3.624218|4.376499|5.653940|0.127665|6.053532|10.162337|12.251753|36.858105| |3.325907|3.929559|5.349211|0.130233|5.830891|9.348594|8.054070|15.435423|73.516695| |3.188156|3.810695|4.468880|0.102666|4.961383|7.217862|8.151270|15.514750|15.133502|73.516695| |5.451537|5.550415|7.917788|0.221619|5.414771|19.284910|7.674290|5.656011|10.544171|7.488795|36.858105| |5.409789|5.209098|7.039634|0.242911|4.890214|11.523964|5.292378|4.282149|8.178976|6.019100|15.696762|73.516695| |4.121086|4.021945|4.991290|0.135806|3.975334|10.446802|6.463399|5.255210|9.869022|7.219992|12.612785|14.630755|36.858105| |3.829478|3.486597|3.979319|0.111450|3.201317|7.300594|4.692322|3.887512|7.095733|5.747056|7.688047|11.865658|14.081447|36.858105| |3.017967|2.814320|3.145182|0.086946|2.684628|5.498999|3.872624|3.451937|6.322867|5.304060|5.101991|8.070172|8.232535|13.331192|36.858105| |2.766309|2.694074|3.078548|0.083571|2.729111|5.435536|4.053357|3.860771|7.222160|5.931900|4.811070|7.295399|7.750195|8.274686|14.197934|36.858105| |3.117246|3.196139|3.893711|0.103121|3.491521|7.397026|5.678471|5.719385|11.395006|8.040097|6.488233|8.829199|10.891006|7.394399|7.426321|11.071949|388.023441| |2.283793|2.229981|2.485403|0.067645|2.271620|4.158076|3.160019|3.126493|5.807212|5.044934|3.490108|5.544461|4.810320|5.195976|8.012642|12.673583|45.723644|36.858105| |2.231149|2.116665|2.291986|0.062855|2.061847|3.756239|2.798914|2.659818|4.823699|4.341983|3.154397|5.164281|4.185489|5.013788|8.008714|8.059405|33.283641|12.266377|36.858105| |2.553625|2.355688|2.546637|0.070879|2.220830|4.203699|2.998732|2.733152|4.961998|4.359795|3.688038|6.169050|5.009548|6.999789|12.640028|8.075330|34.379456|7.644739|12.272053|36.858105| |17.570895|8.784000|6.634957|0.165747|4.444700|9.436143|5.602363|3.870110|6.211498|6.008515|6.144252|10.100042|4.828304|4.558526|3.501505|3.151377|24.997020|2.553952|2.510712|2.910343|0.500000| |17.553991|8.777120|6.782319|0.205368|4.520044|7.831434|4.300232|3.301183|5.611429|5.106413|5.535139|10.943994|4.111334|3.911976|3.037871|2.740055|21.664350|2.262307|2.222697|2.584363|0.302389|0.500000| |17.512416|8.787146|5.427568|0.141189|4.056017|6.440568|4.071781|3.119004|5.065335|5.057088|4.174122|7.395760|3.390536|3.244656|2.658496|2.444623|19.105923|2.067582|2.044989|2.316551|0.301450|0.300592|0.500000| |8.854040|17.523910|8.791913|0.174549|6.870507|9.252470|6.414471|4.636103|6.982352|7.511226|4.814166|7.627235|3.751075|3.254248|2.702723|2.629760|22.194020|2.199730|2.082218|2.277356|0.211773|0.172932|0.211970|0.500000| |8.867570|17.494226|8.928884|0.217175|7.053051|7.621705|4.602934|3.713630|6.107098|5.912451|4.446642|7.861099|3.353597|2.970883|2.456891|2.362012|19.617745|1.995046|1.900616|2.100428|0.173174|0.209490|0.214609|0.304516|0.500000| |4.553948|6.867285|8.856970|0.218356|17.506648|7.601469|4.765319|4.524845|7.918378|7.028616|4.390574|7.560496|3.334458|2.798959|2.375803|2.388827|20.917020|2.026859|1.864056|2.009041|0.110652|0.120935|0.109593|0.169268|0.212363|0.500000| |4.034265|5.484980|8.818963|0.212945|17.625826|9.639534|6.079821|6.570367|12.856076|9.128038|5.490655|8.790273|4.136179|3.254318|2.761732|2.867645|26.906831|2.383554|2.123412|2.268578|0.106419|0.108089|0.094495|0.140893|0.142893|0.299114|0.500000| |4.485275|6.818784|8.711331|0.173696|17.563292|9.131400|6.900445|6.773207|10.356688|10.643969|4.682556|7.252903|3.684447|2.996737|2.571356|2.647843|24.004651|2.229738|2.020199|2.143157|0.117139|0.110801|0.107907|0.204121|0.174065|0.301293|0.302797|0.500000| |4.573671|4.925901|5.673037|0.128762|4.746302|12.438440|17.598180|8.843028|11.605200|12.278527|7.144496|8.797397|7.320894|5.421676|4.544919|4.777658|46.546516|3.625060|3.211522|3.434495|0.152880|0.111164|0.106829|0.146063|0.107863|0.104898|0.127278|0.138291|0.500000| |5.313358|6.824080|7.360247|0.146539|6.513103|12.521500|17.625828|8.815327|10.645467|13.626412|5.785505|7.895080|4.874091|3.887317|3.284907|3.367516|30.804652|2.738798|2.490156|2.654240|0.162421|0.120850|0.124893|0.236241|0.143162|0.137562|0.155154|0.215920|0.306101|0.500000| |4.197178|3.604434|3.960637|0.114018|3.103339|6.841119|4.206273|3.418091|6.157066|5.142528|7.049306|12.456351|8.957781|17.752231|8.545102|5.735571|37.543667|4.149483|4.266540|6.071138|0.139790|0.123377|0.098627|0.091433|0.085729|0.076887|0.085770|0.079876|0.130081|0.101057|0.500000| |2.173054|2.148281|2.376126|0.063740|2.209176|3.950077|3.115042|3.157015|5.757320|5.236047|3.187292|5.001249|4.218079|4.321724|5.931013|8.739282|41.453769|17.554099|8.647828|5.642265|0.067312|0.059029|0.055075|0.059735|0.053480|0.054695|0.064275|0.061171|0.099819|0.075788|0.098453|0.500000| |2.118648|2.086225|2.344948|0.064629|2.173671|3.842556|2.867249|2.906418|5.550950|4.685949|3.237410|5.274569|4.286163|4.512847|6.325035|8.862173|40.342344|17.508482|8.655546|6.223526|0.064723|0.058902|0.053356|0.056766|0.052439|0.054286|0.064098|0.058832|0.088392|0.069323|0.103179|0.302798|0.500000| |2.208698|2.089568|2.224668|0.060256|2.005099|3.634721|2.772555|2.613784|4.625342|4.345495|2.967211|4.804082|3.841585|4.500177|6.544032|6.579948|30.216595|8.809294|17.553208|8.804085|0.069497|0.060329|0.056774|0.057809|0.052013|0.050373|0.056786|0.055206|0.089668|0.069518|0.108850|0.224922|0.175395|0.500000| |2.000025|1.902395|2.050751|0.056678|1.866194|3.282817|2.427379|2.339304|4.274714|3.854629|2.733470|4.577893|3.469052|4.054950|5.793121|5.817839|27.276418|8.629330|17.551655|8.620615|0.061609|0.055718|0.051351|0.051882|0.048015|0.047350|0.053499|0.050714|0.075631|0.060725|0.100003|0.189926|0.219210|0.302727|0.500000| |2.407751|2.221724|2.410566|0.068325|2.113332|3.885237|2.706514|2.497503|4.612020|3.977597|3.442617|5.998755|4.463521|6.050182|8.840035|6.344481|30.110083|6.218173|8.665599|17.496794|0.074781|0.068906|0.060817|0.059014|0.055710|0.053654|0.060278|0.056094|0.083588|0.066930|0.155724|0.130102|0.160947|0.175494|0.219391|0.500000| |2.592279|2.340632|2.464191|0.068299|2.132465|4.011868|2.869891|2.561255|4.551902|4.136525|3.440403|5.798083|4.437941|6.171132|8.724418|5.962991|29.002368|5.643290|8.661843|17.533635|0.082833|0.072571|0.066159|0.063121|0.057972|0.053924|0.059613|0.057456|0.091660|0.072034|0.163766|0.129047|0.130173|0.225128|0.189978|0.302995|0.500000| 1216.120425 -6143.666374 2217.477525 -136.012177 -2846.080601 1628.861705 -1217.218897 2.000903 403FFFFFFFFFFFDF 42C4EF2DCBF54003 4251FBDBBEACE2CD 40A79A0000000000 401C000000000004 414B4531FFFFFFFF