Version2.4 2021-04-27T09:59:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(C)[C@H](C[C@H]1CCS(=O)(=O)C1)Br C43663192 RHF 6-31G(d) (6D,7F) CC(C)(C)[C@H](C[C@H]1CCS(=O)(=O)C1)Br C01[X(C10H19Br1O2S1)] 93 C1 267 Br[C@H](C(C)(C)C)C[C@H]1CCS(=O)(=O)C1 Br[C@H](C(C)(C)C)C[C@H]1CCS(=O)(=O)C1 CC(C)(C)[C@@H](Br)C[C@H]1CC[S](=O)(=O)C1 InChIKey=IGHKOTZSLQDSCW-BDAKNGLRSA-N InChI=1S/C10H19BrO2S/c1-10(2,3)9(11)6-8-4-5-14(12,13)7-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1 InChI=1/C10H19BrO2S/c1-10(2,3)9(11)6-8-4-5-14(12,13)7-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1 CC(C)(C)[C@H](C[C@H]1CCS(=O)(=O)C1)Br C01[X(C10H19Br1O2S1)] 93 C01 267 Br[C@H](C(C)(C)C)C[C@H]1CCS(=O)(=O)C1 Br[C@H](C(C)(C)C)C[C@H]1CCS(=O)(=O)C1 CC(C)(C)[C@@H](Br)C[C@H]1CC[S](=O)(=O)C1 InChIKey=IGHKOTZSLQDSCW-BDAKNGLRSA-N InChI=1S/C10H19BrO2S/c1-10(2,3)9(11)6-8-4-5-14(12,13)7-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1 InChI=1/C10H19BrO2S/c1-10(2,3)9(11)6-8-4-5-14(12,13)7-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1 1501.9401614703 -3506.8115113 1-A 5285.2328 73 194 267 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.05657 -92.17484 -64.46786 -58.60613 -58.60464 -58.60449 -20.54508 -20.54359 -11.31259 -11.27167 -11.27083 -11.26876 -11.26606 -11.26191 -11.25911 -11.23358 -11.22484 -11.22256 -9.71484 -9.15312 -7.46304 -7.45532 -7.45524 -6.83890 -6.83788 -6.83782 -3.20156 -3.19798 -3.19788 -3.18892 -3.18892 -1.45511 -1.33755 -1.17355 -1.14370 -1.06980 -1.02592 -1.00161 -0.95841 -0.95225 -0.93769 -0.87251 -0.81965 -0.80114 -0.74941 -0.71192 -0.69021 -0.65645 -0.65166 -0.64635 -0.63131 -0.62452 -0.62050 -0.60325 -0.60157 -0.57833 -0.56217 -0.55061 -0.54885 -0.53980 -0.53394 -0.51548 -0.51279 -0.50039 -0.48680 -0.47957 -0.47809 -0.46963 -0.45835 -0.45315 -0.42063 -0.40208 -0.40115 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.15089 0.19105 0.20457 0.21145 0.23347 0.24044 0.24817 0.25676 0.26377 0.26671 0.27313 0.28086 0.28680 0.29279 0.30174 0.31154 0.31884 0.32166 0.32454 0.33503 0.34578 0.35397 0.35662 0.37116 0.37926 0.38238 0.38852 0.39402 0.41290 0.41998 0.44605 0.45427 0.46840 0.49737 0.56209 0.58006 0.61628 0.62052 0.63488 0.64358 0.65922 0.66509 0.68322 0.68897 0.69653 0.70945 0.71668 0.73546 0.74978 0.75675 0.76072 0.77644 0.78228 0.79727 0.83680 0.85507 0.87488 0.88183 0.90122 0.91980 0.92537 0.94529 0.94760 0.96950 0.97293 0.98091 1.01440 1.04884 1.06622 1.07666 1.08240 1.08762 1.09946 1.11197 1.11405 1.11972 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35.1994 40.8533 59.2090 58.3757 0.7498 0.7045 0.7461 0.7170 0.5748 0.6000 0.5401 0.1806 0.5326 0.0526 0.2475 0.2288 0.7345 0.5848 0.1336 0.4452 0.3538 0.6639 0.3369 0.7026 0.7324 0.1364 0.6604 0.1485 0.7494 0.3230 0.0369 0.1532 0.2148 0.2002 0.6080 0.7219 0.7201 0.6125 0.7470 0.7368 0.5917 0.6537 0.5005 0.3102 0.6907 0.7168 0.7005 0.6267 0.7271 0.4597 0.7451 0.6181 0.6228 0.7463 0.7246 0.7247 0.6906 0.2142 0.6636 0.7286 0.7215 0.7279 0.7497 0.6686 0.5269 0.7082 0.4491 0.7489 0.7246 0.7474 0.5601 0.7399 0.7497 0.7448 0.7499 0.7429 0.7125 0.6338 0.0993 0.1058 0.0314 0.4380 0.0502 0.6849 0.4797 0.0319 0.4423 0.2900 0.4729 0.5066 0.3786 0.6117 0.7369 0.2067 0.7497 0.5913 0.6666 0.8570 0.8267 0.8546 0.8351 0.7300 0.7500 0.7014 0.3059 0.6951 0.0999 0.3968 0.3723 0.8470 0.7380 0.2357 0.6161 0.5227 0.7980 0.5041 0.8253 0.8455 0.2401 0.7955 0.2587 0.8567 0.4883 0.0713 0.2657 0.3536 0.3335 0.7562 0.8385 0.8373 0.7597 0.8552 0.8484 0.7435 0.7906 0.6671 0.4735 0.8170 0.8351 0.8238 0.7705 0.8420 0.6298 0.8539 0.7640 0.7676 0.8547 0.8403 0.8404 0.8170 0.3529 0.7978 0.8430 0.8383 0.8425 0.8569 0.8014 0.6901 0.8292 0.6199 0.8564 0.8403 0.8555 0.7180 0.8505 0.8570 0.8538 0.8571 0.8525 0.8321 0.7758 0.1807 0.1913 0.0610 0.6092 0.0956 0.8130 0.6483 0.0618 0.6133 0.4497 0.6421 0.6725 0.5492 0.7591 0.8485 0.3425 0.8570 0.7431 0.7999 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 6 6 6 6 6 1 6 6 1 6 6 16 8 8 6 35 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 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 78.91834 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 2216.31238 7865.26571 8704.92003 0.99911 0.04018 -0.01295 -0.04023 0.99919 -0.00295 0.01282 0.00347 0.99991 1 0.03908 0.01101 0.00995 0.81430 0.22946 0.20732 17.78 64.08 81.69 101.60 119.77 250.81 266.62 331.03 348.94 382.99 403.21 417.08 447.70 466.70 499.53 558.13 572.79 599.07 622.30 646.38 719.46 751.90 764.89 872.28 894.77 958.58 1110.10 1165.14 1235.76 1286.57 1353.01 1416.46 1446.45 1458.22 1461.01 1474.92 1505.81 1520.40 1579.91 1610.44 1641.31 1652.84 1710.77 1727.21 1761.71 1763.33 1819.12 1882.18 1900.15 1948.39 1967.86 2001.21 2007.71 2036.23 2059.98 2074.01 2100.70 2130.87 2178.65 2199.54 2238.87 2244.86 2251.72 2288.75 2312.34 2318.61 2342.04 2345.56 2355.11 2359.09 2366.43 2379.93 2388.71 2403.22 4609.18 4616.98 4627.76 4637.48 4645.81 4687.38 4693.30 4696.18 4699.01 4702.07 4706.06 4714.95 4726.01 4732.91 4745.37 4762.33 4767.26 4796.37 4799.80 0.304504 0.319587 0.320531 0.259761 -3506.507007 -3506.491925 -3506.490981 -3506.551751 2.038236D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CC(C)(C)[C@H](C[C@H]1CCS(=O)(=O)C1)Br C43663192 RHF 6-31G(d) (6D,10F) C1 282.028913 |X|Y|Z| 29.792580 62.442837 22.337946 34.637350 5 6 16 4 1 |36.858105| |12.411452|36.858105| |7.589688|12.342757|36.858105| |7.589470|12.384692|7.666408|36.858105| |7.422878|12.276889|7.602463|7.534200|36.858105| |5.479844|8.870045|6.970182|7.111321|17.655082|0.500000| |6.057824|7.269014|6.198137|4.834381|12.447162|0.245476|36.858105| |4.137454|4.766788|4.300676|3.724890|7.348738|0.190549|12.440532|36.858105| |3.958549|4.404347|3.759274|3.607008|6.691453|0.170817|8.889714|17.590595|0.500000| |3.444173|3.688950|3.547536|2.954221|4.827969|0.125429|7.478879|12.364199|0.247801|36.858105| |2.752185|2.971686|2.875077|2.521842|3.777625|0.104089|4.958456|7.753561|0.194212|12.463045|36.858105| |2.664757|3.037411|2.996090|2.649817|3.912014|0.116888|4.711185|7.099703|0.171273|7.255201|10.639132|388.023441| |2.372113|2.680164|2.582669|2.433707|3.389997|0.102179|3.784111|5.292386|0.146262|5.079361|7.165025|94.299414|73.516695| |2.459287|2.798176|2.901814|2.450498|3.410699|0.102244|4.049801|5.271853|0.123467|5.765629|7.239586|94.130900|13.611365|73.516695| |3.454459|4.210296|4.041577|3.534760|6.100327|0.193993|7.414328|12.363696|0.247266|7.717456|7.122583|75.233712|12.687280|12.841400|36.858105| |5.660566|6.493761|4.416557|5.881141|9.552888|0.215009|6.658568|5.784372|0.188056|4.077175|3.451674|24.579151|5.787816|5.141621|4.793697|2539.412838| |17.558652|8.716205|6.928432|5.488944|6.670238|0.137828|6.648476|4.401867|0.114066|3.824228|2.951191|19.663867|4.292958|4.564921|3.526378|169.650620|0.500000| |17.592328|8.748073|5.493338|6.823281|6.758198|0.140213|5.486361|4.003553|0.112111|3.317666|2.697157|18.360322|4.170464|4.156663|3.300903|223.590953|0.301305|0.500000| |17.554866|8.825058|6.930089|7.038311|5.442196|0.123469|4.597147|3.379745|0.089868|2.918873|2.398885|16.671382|3.747985|3.921353|2.944393|150.568313|0.302739|0.301619|0.500000| |6.846108|8.809508|17.565840|7.200452|5.521240|0.143959|4.639663|3.462694|0.086642|2.971843|2.475834|18.240588|4.012382|4.469466|3.293188|127.544646|0.168671|0.140158|0.205128|0.500000| |5.490146|8.696424|17.531131|6.844242|7.062963|0.213169|5.747779|4.317911|0.103463|3.517919|2.931539|22.774344|4.894867|5.600739|4.400658|142.109578|0.141475|0.122332|0.140470|0.302308|0.500000| |6.976229|8.655429|17.583789|5.515730|6.692411|0.163979|6.703687|4.532853|0.106571|3.920548|3.073984|22.116639|4.649248|5.437719|4.104259|137.241020|0.209647|0.141398|0.173842|0.303371|0.300980|0.500000| |6.907464|8.710087|5.519026|17.619514|6.718267|0.171470|4.447162|3.568915|0.100135|2.833059|2.449421|18.075258|4.237150|4.106846|3.330544|231.072103|0.139805|0.203301|0.174756|0.144990|0.139541|0.122296|0.500000| |5.494602|8.738641|6.939111|17.532815|6.956315|0.217013|4.548625|3.692262|0.098517|2.903145|2.534245|19.636610|4.543328|4.562823|3.723155|183.179620|0.122339|0.139846|0.142273|0.176848|0.203472|0.140036|0.301732|0.500000| |6.913369|8.810983|7.111412|17.558219|5.487126|0.144630|4.002242|3.151496|0.084309|2.610755|2.247858|16.657020|3.832768|3.928962|3.005208|152.682193|0.141776|0.167365|0.211299|0.222387|0.171204|0.144710|0.301937|0.301852|0.500000| |6.678856|6.574777|5.421506|4.439718|8.860022|0.173998|17.578078|8.909470|0.215057|6.939649|4.568242|28.452590|5.907187|6.190531|5.464359|215.239913|0.226884|0.173947|0.136628|0.119705|0.131539|0.167840|0.117474|0.110955|0.105404|0.500000| |5.622340|6.833690|7.186715|4.542534|8.943307|0.208933|17.550324|8.934376|0.175016|6.946489|4.680769|32.516617|6.332349|7.543938|6.793628|169.033007|0.177789|0.132431|0.125185|0.143926|0.187279|0.246380|0.111014|0.120857|0.108829|0.303292|0.500000| |3.475715|3.520148|3.308434|2.821676|4.428719|0.110362|6.634276|8.724906|0.217206|17.581522|8.786536|37.607760|7.398983|7.829430|5.558588|135.399755|0.109724|0.094823|0.081720|0.078453|0.088365|0.101972|0.076329|0.075367|0.069954|0.200456|0.165527|0.500000| |3.402882|3.659228|3.734452|2.898322|4.542924|0.119404|6.954706|8.765067|0.174099|17.542296|8.845868|45.875156|7.896915|10.767383|6.791452|122.233406|0.106732|0.088224|0.081405|0.086781|0.103381|0.119210|0.075531|0.079313|0.072274|0.176413|0.212593|0.301893|0.500000| |2.637701|2.807564|2.639849|2.429077|3.565268|0.097510|4.463873|6.758885|0.199641|8.748765|17.605476|57.525584|12.709924|9.760429|6.013489|119.591952|0.077667|0.073472|0.063892|0.063842|0.074138|0.077023|0.066811|0.067536|0.060030|0.118088|0.112037|0.214943|0.173157|0.500000| |2.463570|2.620979|2.595847|2.247248|3.187376|0.087877|4.067135|5.566629|0.140087|8.624962|17.624885|57.325269|10.561645|12.565324|5.351410|98.745375|0.073797|0.066685|0.060691|0.063115|0.073471|0.077810|0.060418|0.062683|0.056557|0.106871|0.111601|0.197525|0.216089|0.298909|0.500000| |3.498444|4.401564|4.563863|3.659563|6.003844|0.199655|7.058757|8.684241|0.174474|6.443547|5.700340|57.776186|10.010539|13.128932|17.597628|144.805061|0.099265|0.089827|0.084056|0.101601|0.145435|0.129796|0.092386|0.108989|0.087433|0.142268|0.209147|0.133638|0.182840|0.130910|0.130920|0.500000| |3.338168|4.139022|3.821104|3.676813|6.025635|0.207290|6.162317|8.634087|0.222911|5.633037|5.543735|57.134026|12.677508|10.152018|17.629599|177.833888|0.091446|0.090499|0.079556|0.087956|0.116824|0.103023|0.098134|0.110603|0.085468|0.131846|0.150598|0.124934|0.137384|0.144226|0.120798|0.299009|0.500000| 3505.554539 -11359.290839 3032.871100 -190.096879 -5010.962078 1501.940270 -3509.021809 2.000989 4010000000000007 4213A22FDA3FFFFA 41A136852188C45D 4086B00000000000 400FFFFFFFFFFFFF 40D22E8000000000