Version2.4 2021-04-27T05:14:22Z 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 CSc1ccc(cc1)[C@H]([C@@H](CO)[NH3+])O C00056797 RHF 6-31G(d) (6D,7F) CSc1ccc(cc1)[C@H]([C@@H](CO)[NH3+])O C01[X(C10H16N1O2S1)] 84 C1 246 OC[C@H]([C@@H](c1ccc(cc1)SC)O)[NH3+] OC[C@H]([C@@H](c1ccc(cc1)SC)O)[NH3+] CSc1ccc(cc1)[C@@H](O)[C@H]([NH3+])CO InChIKey=IULJJGJXIGQINK-NXEZZACHSA-O InChI=1S/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/p+1/t9-,10-/m1/s1 InChI=1/C10H15NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/p+1/t9-,10-/m1/s1/fC10H16NO2S/h11H/q+1 CSc1ccc(cc1)[C@H]([C@@H](CO)[NH3+])O C01[X(C10H16N1O2S1)] 84 C01 246 OC[C@H]([C@@H](c1ccc(cc1)SC)O)[NH3+] OC[C@H]([C@@H]([C]1[CH][CH][C]([CH][CH]1)SC)O)[NH3] CS[C]1[CH][CH][C]([CH][CH]1)[C@@H](O)[C@H]([NH3])CO InChIKey=SHYJSSAPSODVLU-NXEZZACHSA-N InChI=1S/C10H16NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6H2,1,11H3/t9-,10-/m1/s1 InChI=1/C10H16NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6H2,1,11H3/t9-,10-/m1/s1 1008.0951251083 -989.4643779 1-A 4720.7533 57 189 246 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.04109 -20.72776 -20.72329 -15.85440 -11.45809 -11.45382 -11.43974 -11.38422 -11.36889 -11.36453 -11.36107 -11.35279 -11.35175 -11.34381 -9.05112 -6.73412 -6.73243 -6.73057 -1.54688 -1.53286 -1.47571 -1.29010 -1.22498 -1.18290 -1.14297 -1.12306 -1.07148 -1.00421 -0.98109 -0.96326 -0.94324 -0.93797 -0.90362 -0.86953 -0.86099 -0.83336 -0.81339 -0.77931 -0.76014 -0.75455 -0.74468 -0.72066 -0.71853 -0.71265 -0.68782 -0.68057 -0.66997 -0.66033 -0.62892 -0.62036 -0.61825 -0.60698 -0.59138 -0.53943 -0.50653 -0.46223 -0.40213 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.01073 0.01172 0.03489 0.08891 0.09030 0.09593 0.10291 0.11704 0.12631 0.13297 0.15212 0.16244 0.17344 0.17591 0.19000 0.19162 0.20562 0.21310 0.21507 0.21949 0.22895 0.23694 0.24785 0.26400 0.29286 0.30942 0.32846 0.34528 0.36990 0.40903 0.43118 0.44766 0.46904 0.47361 0.51266 0.53835 0.55927 0.58934 0.60906 0.61488 0.61993 0.63372 0.63588 0.66199 0.67752 0.69967 0.70592 0.71170 0.71476 0.71679 0.73104 0.74620 0.75190 0.77464 0.77758 0.79567 0.82331 0.83813 0.85869 0.86810 0.88589 0.90000 0.92658 0.92833 0.93848 0.95362 0.96693 0.98561 0.99236 1.00015 1.00398 1.00866 1.01862 1.02967 1.03190 1.03590 1.04310 1.04856 1.05704 1.06086 1.08734 1.09230 1.10289 1.12259 1.12792 1.13222 1.15083 1.16636 1.17456 1.19328 1.21157 1.22098 1.23365 1.28092 1.29293 1.30740 1.31815 1.32981 1.38703 1.41294 1.44759 1.47123 1.49474 1.51393 1.52813 1.56396 1.57466 1.59047 1.59585 1.63067 1.63346 1.66183 1.67120 1.72289 1.73793 1.79074 1.81567 1.83234 1.84459 1.89939 1.90465 1.91015 1.92082 1.95296 1.97090 1.99125 2.01557 2.05315 2.07249 2.07995 2.12440 2.18234 2.19378 2.20738 2.21580 2.23725 2.26392 2.28180 2.29274 2.33153 2.34325 2.35951 2.37221 2.38814 2.40606 2.42168 2.46295 2.47227 2.48631 2.50250 2.52489 2.52867 2.54252 2.56480 2.56888 2.62235 2.66199 2.68255 2.70152 2.74475 2.78528 2.83658 2.86403 2.88981 2.90533 2.92425 2.95288 3.01884 3.03701 3.06742 3.09377 3.14733 3.19239 3.34553 3.66824 4.04192 4.08342 4.13761 4.27414 4.42617 4.43079 4.47588 4.53002 4.54931 4.64274 4.67398 4.76666 4.89246 5.02491 11.23440 9.6811 -2.5696 -1.8331 10.1827 |XX|YY|ZZ|XY|XZ|YZ| -31.8737 -79.0133 -80.3856 6.8897 -2.7201 4.8655 |XX|YY|ZZ|XY|XZ|YZ| 31.8839 -15.2558 -16.6281 6.8897 -2.7201 4.8655 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 193.6100 -9.6353 -8.0173 19.5380 -23.5102 -37.9664 45.5029 -18.2820 3.9270 4.8138 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -3354.3056 -502.9065 -344.0655 279.1395 -47.8490 -15.6110 -0.4508 -31.1478 -15.3950 -891.6290 -881.6288 -139.1539 45.9065 -10.2655 -15.2695 0 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0.4509 0.7119 0.5115 0.6802 0.7112 0.7124 0.7373 0.6720 0.7274 0.3431 0.4899 0.7470 0.7499 0.5953 0.2606 0.6609 0.7478 0.6875 0.4485 0.7148 0.7306 0.3275 0.0203 0.0879 0.7267 0.1817 0.7227 0.6300 0.3666 0.4019 0.2182 0.2136 0.0370 0.6983 0.6590 0.3325 0.3028 0.8570 0.8477 0.8571 0.8571 0.8560 0.7622 0.5807 0.4426 0.6078 0.4664 0.6699 0.5587 0.8006 0.8515 0.5550 0.7069 0.8323 0.8402 0.8557 0.5984 0.8570 0.8324 0.8540 0.3970 0.3267 0.4030 0.4943 0.1727 0.1719 0.5627 0.8569 0.8081 0.4195 0.8462 0.7994 0.8440 0.7703 0.7170 0.7092 0.5942 0.1807 0.7784 0.3320 0.3372 0.7075 0.3910 0.2757 0.6216 0.8317 0.6768 0.8096 0.8312 0.8321 0.8488 0.8038 0.8422 0.5109 0.6576 0.8552 0.8571 0.7463 0.4134 0.7958 0.8557 0.8148 0.6193 0.8337 0.8443 0.4935 0.0397 0.1616 0.8418 0.3075 0.8390 0.7730 0.5365 0.5733 0.3583 0.3520 0.0713 0.8224 0.7945 0.4991 0.4648 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 6 16 6 6 6 6 6 6 6 1 6 1 6 8 7 1 1 1 8 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 14.00307 1.00783 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1079.90206 7656.20082 7830.72244 0.99994 0.01064 0.00319 -0.01095 0.99232 0.12321 -0.00186 -0.12323 0.99238 1 0.08021 0.01131 0.01106 1.67121 0.23572 0.23047 47.41 77.99 88.10 103.96 184.38 232.11 240.68 342.55 370.34 387.59 402.65 431.03 466.84 485.69 522.94 535.54 577.83 644.36 660.80 741.70 770.35 856.09 997.65 1038.51 1095.44 1141.08 1162.13 1249.72 1301.43 1354.28 1372.40 1479.02 1512.51 1555.41 1567.50 1573.56 1595.56 1597.38 1600.52 1673.95 1704.98 1722.50 1762.60 1774.75 1855.98 1861.75 1892.67 1913.87 1931.98 1967.60 2024.78 2073.88 2104.43 2175.79 2193.33 2220.75 2229.42 2257.47 2314.94 2328.78 2347.89 2382.70 2410.38 2417.87 2523.76 2596.17 2604.76 2641.95 4641.91 4654.86 4660.78 4729.89 4777.89 4784.03 4790.93 4818.39 4847.36 4873.19 4912.84 5207.89 5350.54 5371.48 5878.61 5901.14 0.276270 0.290572 0.291516 0.234004 -989.188108 -989.173806 -989.172862 -989.230374 1.928962D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CSc1ccc(cc1)[C@H]([C@@H](CO)[NH3+])O C00056797 RHF 6-31G(d) (6D,10F) C1 214.090176 |X|Y|Z| 62.950667 20.771283 18.065955 28.692927 6 6 6 |36.858105| |10.543520|388.023441| |6.748802|76.568777|36.858105| |4.613693|50.174988|13.613869|36.858105| |3.642652|33.863502|7.897084|13.850359|36.858105| |3.536082|29.614527|6.783071|7.902161|13.652164|36.858105| |4.270990|33.179192|7.901886|6.904593|7.981027|13.754375|36.858105| |6.189543|48.272067|13.742413|7.959427|6.892746|7.884099|13.699826|36.858105| |2.775917|22.236472|4.401979|5.021112|7.558690|12.536484|7.493193|4.984302|36.858105| |2.559908|20.794708|3.971745|4.731808|7.106036|8.897834|5.701037|4.227185|17.540110|0.500000| |2.500564|19.960717|3.745550|4.244821|5.846791|7.525530|5.507363|4.097608|12.429644|0.249622|36.858105| |2.538301|20.910915|3.901977|4.638883|6.434963|7.064526|5.079208|4.035206|8.790046|0.208332|17.640622|0.500000| |2.088993|16.351608|2.898259|3.230572|4.146015|4.870875|3.927141|3.116516|7.387984|0.193766|12.507047|0.247127|36.858105| |1.955627|15.178924|2.612518|2.859317|3.483919|3.924725|3.358930|2.783508|5.108292|0.131184|8.191186|0.203404|13.592802|73.516695| |2.591473|19.921773|3.677575|3.852044|4.794529|6.306845|5.647784|4.243997|7.754462|0.156577|12.649919|0.254454|7.821522|12.966489|53.358707| |2.945710|22.733937|4.304526|4.381471|5.289170|6.970639|6.715210|5.082450|7.001338|0.142221|9.084483|0.225931|5.722028|9.692769|25.664046|0.500000| |2.346712|17.950854|3.176176|3.329965|3.989514|4.809222|4.391142|3.545767|5.705517|0.127631|9.180984|0.218771|7.529200|15.854821|25.618945|0.319718|0.500000| |2.534982|18.919450|3.454620|3.505262|4.268960|5.805500|5.611268|4.132740|7.350664|0.148905|9.177484|0.181226|7.006575|11.116673|25.626681|0.323907|0.321377|0.500000| |2.619350|19.866895|3.758623|3.936064|5.136544|7.801445|6.709115|4.510824|13.583959|0.257645|8.211586|0.161769|6.524670|8.365498|9.700108|0.171499|0.148947|0.235509|73.516695| |17.617174|55.823709|6.188523|4.300167|3.527053|3.538100|4.391456|6.296783|2.802267|0.070489|2.574028|0.072309|2.140541|3.602082|3.741054|0.088181|0.069347|0.074791|4.748691|0.500000| |17.616688|55.925658|6.290338|4.391591|3.591514|3.585372|4.425621|6.317239|2.830091|0.072744|2.486697|0.068928|2.089799|3.437048|3.484514|0.079766|0.063873|0.070732|4.843064|0.297682|0.500000| |17.614824|57.887802|5.091002|3.850784|3.100878|2.970918|3.443224|4.594861|2.410369|0.062644|2.204725|0.062465|1.877031|3.151163|3.094342|0.070789|0.058038|0.061738|4.057725|0.301377|0.301157|0.500000| |4.245377|48.476080|8.881106|17.726275|8.974692|5.636284|4.969223|5.654612|4.103344|0.112287|3.637570|0.112640|2.897486|4.640518|4.466812|0.101279|0.081355|0.082963|5.854098|0.107653|0.110114|0.103195|0.500000| |3.076675|28.133980|5.636800|8.998525|17.684851|8.862424|5.654041|4.960093|7.011277|0.210994|5.836284|0.189459|4.352270|6.429115|6.034608|0.128729|0.106116|0.108517|8.351628|0.082587|0.084134|0.075040|0.218169|0.500000| |3.816249|27.471927|5.648043|4.968478|5.651661|8.897449|17.711380|8.962144|6.899445|0.144272|5.256467|0.127023|3.923018|5.994580|7.950001|0.185515|0.125324|0.178028|13.490223|0.111656|0.112091|0.087149|0.107803|0.123853|0.500000| |7.302878|45.121436|8.883544|5.641434|4.966691|5.646825|8.971072|17.767991|4.083709|0.097689|3.487425|0.094200|2.762539|4.473777|5.105119|0.123103|0.089229|0.104449|7.017493|0.222863|0.217466|0.143789|0.123872|0.107719|0.218955|0.500000| |1.999090|15.866986|2.781191|3.181922|4.102400|4.523343|3.563441|2.903383|6.585661|0.201496|8.940540|0.218680|17.572562|16.383448|7.690827|0.127232|0.151201|0.142098|9.784327|0.056202|0.055582|0.050232|0.080960|0.126357|0.096310|0.071173|0.500000| |2.023553|15.510173|2.728696|2.961312|3.718564|4.511940|3.810843|3.000638|6.893459|0.180170|8.819863|0.173891|17.579128|16.415816|9.358744|0.142090|0.178653|0.200207|13.181991|0.057610|0.056899|0.050528|0.073506|0.105501|0.110325|0.075153|0.300246|0.500000| |1.783698|13.749563|2.320201|2.526200|3.017491|3.333850|2.904932|2.454656|4.239495|0.113338|5.977669|0.152722|9.717809|35.687252|7.386570|0.119731|0.177332|0.138456|7.193176|0.051151|0.049117|0.045268|0.064957|0.087701|0.081487|0.062369|0.225278|0.223361|0.500000| |2.670094|20.020458|3.761851|3.873222|4.902714|7.146067|6.577107|4.544201|9.742611|0.226914|5.988314|0.130628|5.065206|6.829564|7.258678|0.137058|0.118066|0.170577|35.650274|0.074639|0.078697|0.064569|0.090244|0.123464|0.209239|0.111824|0.127187|0.158565|0.094857|0.500000| 988.559664 -4331.597615 1451.156647 -105.678276 -1997.559580 1008.095198 -989.464383 2.000915 3CC7FFFFFFFFFFFB 42077FF478800004 419A2804F9E0D5B9 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF