Version2.4
2021-04-27T07:37:08Z
10.1021/jm300687e
Gaussian16
RevisionB.01
RPOIRIER
13-Sep-2018
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[S+](C)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O C32911583
RHF
6-31G(d)
(6D,7F)
C[S+](C)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O
C01[X(C8H17O5S1)]
87
C1
248
OC[C@@H]1O[C@@H]([S+](C)C)[C@H]([C@@H]([C@@H]1O)O)O
OC[C@@H]1O[C@@H]([S+](C)C)[C@H]([C@@H]([C@@H]1O)O)O
C[S+](C)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey=PNSUYNPTWPTDHQ-SHGPDSBTSA-N
InChI=1S/C8H17O5S/c1-14(2)8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,3H2,1-2H3/q+1/t4-,5+,6+,7-,8-/m0/s1
InChI=1/C8H17O5S/c1-14(2)8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,3H2,1-2H3/q+1/t4-,5+,6+,7-,8-/m0/s1
C[S+](C)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O
C01[X(C8H17O5S1)]
87
C01
248
OC[C@@H]1O[C@@H]([S+](C)C)[C@H]([C@@H]([C@@H]1O)O)O
OC[C@@H]1O[C@@H](S(C)C)[C@H]([C@@H]([C@@H]1O)O)O
C[S](C)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey=TUSZSVCWRIFVJM-SHGPDSBTSA-N
InChI=1S/C8H17O5S/c1-14(2)8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,3H2,1-2H3/t4-,5+,6+,7-,8-/m0/s1
InChI=1/C8H17O5S/c1-14(2)8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,3H2,1-2H3/t4-,5+,6+,7-,8-/m0/s1
1227.3382561953
-1084.3921751
1-A
3028.0168
60
188
248
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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15.00260
-3.2968 -0.4235 -0.5833
3.3746
|XX|YY|ZZ|XY|XZ|YZ|
-49.7532 -67.5208 -82.3210 -0.5495 -5.2837 4.7408
|XX|YY|ZZ|XY|XZ|YZ|
16.7784 -0.9891 -15.7893 -0.5495 -5.2837 4.7408
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-29.7821 -1.5551 -14.5283 19.4056 17.4906 -26.2299 10.8039 5.6167 13.0139 -5.4797
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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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
60.7965 70.8170 80.0105 137.9322 148.2094 174.6317 177.9344 194.9627 208.1503 213.0316 229.6528 252.3739 269.6767 272.5871 294.2643 325.2202 332.1139 363.7544 376.9222 399.5213 462.6994 491.5979 508.3339 561.0330 619.4650 636.7589 715.7640 768.3425 798.0029 815.5154 860.6730 930.5350 966.2785 995.3920 1057.9405 1097.3197 1117.0620 1123.9586 1146.5808 1167.5096 1187.1188 1196.1952 1212.4299 1232.2323 1257.1357 1262.9506 1279.7956 1336.2230 1346.6158 1356.2572 1369.8706 1395.7345 1431.8534 1457.2037 1490.7287 1505.1211 1506.2137 1512.3566 1527.2778 1541.3779 1545.0233 1561.5384 1581.1209 1588.6062 1601.1377 1602.6539 1606.1775 1616.5729 1621.1599 1693.0304 3213.4880 3248.6064 3248.8947 3249.5037 3253.6828 3264.3427 3277.6886 3287.1845 3304.7545 3354.6431 3368.0564 3372.5212 3404.8228 4075.8034 4092.1713 4108.8916 4114.3937
3.8515 4.8725 3.6897 3.9853 4.0612 1.1413 2.4772 4.6680 1.1560 1.4003 3.0405 3.3583 4.3382 3.9649 3.5048 2.2586 1.4485 2.1184 1.7637 4.9155 2.8412 1.3395 5.2360 5.1663 4.5020 4.1259 5.4207 6.1940 5.1544 4.0529 4.1625 2.5189 3.0334 2.9948 1.1950 1.3193 1.9245 1.7206 1.6994 1.9470 1.4092 3.5606 2.2210 4.0586 2.7171 2.3209 2.6446 1.3389 1.2870 1.1625 1.4336 1.2220 1.2155 1.4221 1.2743 1.1671 1.2866 1.2433 1.3780 1.2518 1.4545 1.5734 1.5189 1.0748 1.0695 1.1702 1.3732 1.0607 1.4750 1.0878 1.0866 1.0612 1.0405 1.0741 1.0870 1.0311 1.0885 1.0958 1.0979 1.1081 1.1113 1.1061 1.1097 1.0665 1.0673 1.0673 1.0678
0.0084 0.0144 0.0139 0.0447 0.0526 0.0205 0.0462 0.1045 0.0295 0.0374 0.0945 0.1260 0.1859 0.1736 0.1788 0.1407 0.0941 0.1651 0.1476 0.4623 0.3584 0.1907 0.7972 0.9581 1.0179 0.9856 1.6362 2.1544 1.9339 1.5881 1.8167 1.2851 1.6687 1.7483 0.7880 0.9360 1.4149 1.2807 1.3163 1.5637 1.1700 3.0018 1.9236 3.6309 2.5300 2.1811 2.5520 1.4085 1.3750 1.2599 1.5850 1.4026 1.4682 1.7791 1.6684 1.5578 1.7198 1.6755 1.8938 1.7522 2.0456 2.2605 2.2373 1.5981 1.6154 1.7709 2.0872 1.6332 2.2841 1.8371 6.6110 6.5982 6.4711 6.6822 6.7798 6.4738 6.8902 6.9766 7.0644 7.3474 7.4275 7.4121 7.5795 10.4382 10.5308 10.6163 10.6498
1.9309 2.6248 2.6346 1.9032 1.3971 0.4735 16.8446 15.4334 0.8815 95.0421 25.3471 5.1246 9.7610 3.4066 4.1154 34.2956 106.1966 72.2131 79.6428 4.1719 29.5933 129.1027 58.4414 29.3044 33.0540 12.7499 14.2654 4.7936 11.0421 20.8395 35.8891 20.7783 15.8613 21.6069 1.3281 0.2578 5.5709 35.8970 71.0348 55.8080 18.5230 57.2818 5.8272 289.1573 21.7543 106.3343 52.9785 20.6123 94.3047 101.6888 26.2775 19.3398 8.6180 21.7068 2.7072 6.2187 64.4094 10.9459 27.9040 5.2479 6.9194 13.1285 3.5567 11.2103 3.7059 3.4188 5.9738 41.8369 2.5543 5.1020 35.7704 19.3256 2.5029 34.9444 16.3679 1.7312 2.8278 2.2919 49.0340 0.4419 5.6530 1.9486 6.2116 129.0600 127.5319 95.8288 127.4294
0.2798 0.0993 0.3971 0.3939 0.3536 0.0631 0.3113 0.3583 0.5294 1.8920 0.7990 0.9749 1.9133 1.2902 1.0762 1.3629 3.5311 3.3918 2.6120 2.8853 1.9284 1.1329 1.9610 1.2553 7.3945 3.4940 17.4153 12.2628 6.3177 4.5720 15.2814 2.4925 3.2046 1.6175 0.1971 3.8532 6.5290 9.9779 3.2580 1.5241 3.7497 4.4476 7.5002 2.7257 7.4376 1.0314 3.3863 1.5393 2.1189 10.2242 1.2796 5.1125 6.2230 9.0435 6.2122 0.8038 5.7547 1.8879 2.0848 3.4526 1.9847 3.6542 2.6497 10.1350 12.8839 17.2467 5.4943 4.2890 0.7737 6.9137 97.2261 14.9157 175.3184 56.9499 50.8206 115.0283 29.3143 108.3752 36.6526 73.9535 35.3273 64.3235 36.6635 58.4391 85.0211 107.3065 95.3048
0.7385 0.7043 0.7468 0.7360 0.6678 0.6570 0.7483 0.7414 0.3410 0.7112 0.4987 0.6937 0.2455 0.5576 0.6233 0.3785 0.6487 0.3695 0.2654 0.4641 0.6956 0.6619 0.2742 0.5876 0.2071 0.0783 0.1193 0.7382 0.0957 0.1328 0.1564 0.6289 0.6967 0.2784 0.2014 0.7240 0.7280 0.5813 0.7196 0.7366 0.7200 0.4736 0.6984 0.4540 0.5579 0.7419 0.6084 0.7056 0.6509 0.7491 0.6699 0.7481 0.6831 0.6376 0.5477 0.6533 0.7220 0.7493 0.6276 0.3165 0.6663 0.4910 0.5618 0.7452 0.7348 0.6929 0.7500 0.6252 0.4489 0.7412 0.3846 0.2245 0.0148 0.6707 0.3826 0.0536 0.1858 0.2918 0.2325 0.7412 0.6879 0.7480 0.7238 0.3205 0.2963 0.3401 0.2564
0.8496 0.8265 0.8551 0.8479 0.8008 0.7930 0.8560 0.8515 0.5085 0.8312 0.6655 0.8191 0.3943 0.7160 0.7679 0.5491 0.7869 0.5396 0.4195 0.6340 0.8205 0.7966 0.4304 0.7403 0.3431 0.1452 0.2132 0.8494 0.1747 0.2345 0.2705 0.7722 0.8213 0.4356 0.3353 0.8399 0.8426 0.7352 0.8369 0.8483 0.8372 0.6428 0.8224 0.6245 0.7163 0.8519 0.7566 0.8274 0.7885 0.8566 0.8023 0.8559 0.8117 0.7787 0.7077 0.7903 0.8386 0.8567 0.7712 0.4809 0.7998 0.6587 0.7194 0.8540 0.8471 0.8186 0.8571 0.7694 0.6196 0.8514 0.5556 0.3667 0.0291 0.8029 0.5534 0.1018 0.3133 0.4517 0.3773 0.8513 0.8151 0.8558 0.8398 0.4855 0.4572 0.5076 0.4082
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
6 16 6 6 1 6 1 6 1 6 1 6 1 8 6 8 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 31.97207 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 15.99491 15.99491 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
2071.76788 3560.25397 4600.80777
0.99992 -0.01134 0.00475 0.01124 0.99976 0.01899 -0.00496 -0.01894 0.99981
1
0.04181 0.02433 0.01883
0.87111 0.50691 0.39227
87.47 101.89 115.12 198.45 213.24 251.26 256.01 280.51 299.48 306.50 330.42 363.11 388.00 392.19 423.38 467.92 477.84 523.36 542.31 574.82 665.72 707.30 731.38 807.20 891.27 916.15 1029.82 1105.47 1148.15 1173.34 1238.32 1338.83 1390.26 1432.15 1522.14 1578.80 1607.20 1617.13 1649.67 1679.79 1708.00 1721.06 1744.42 1772.91 1808.74 1817.10 1841.34 1922.53 1937.48 1951.35 1970.94 2008.15 2060.12 2096.59 2144.83 2165.53 2167.11 2175.94 2197.41 2217.70 2222.94 2246.71 2274.88 2285.65 2303.68 2305.86 2310.93 2325.89 2332.49 2435.89 4623.49 4674.02 4674.43 4675.31 4681.32 4696.66 4715.86 4729.53 4754.80 4826.58 4845.88 4852.31 4898.78 5864.17 5887.72 5911.78 5919.69
0.282685
0.298236
0.299180
0.240934
-1084.109490
-1084.093939
-1084.092995
-1084.151241
1.953580D-04
MUNgauss
RevisionA2.1
retrievium
27-Apr-2021
DUDE C[S+](C)[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O C32911583
RHF
6-31G(d)
(6D,10F)
C1
225.079671
|X|Y|Z|
30.493279 41.594071 19.185754
28.978204
6
|36.858105|
|10.520656|388.023441|
|6.764045|74.831506|36.858105|
|6.811504|73.616397|6.580445|36.858105|
|6.865757|57.762201|5.074341|17.582310|0.500000|
|4.551988|48.540506|5.288701|12.518446|0.246735|36.858105|
|4.281539|44.693386|4.579502|8.882369|0.220702|17.566008|0.500000|
|3.632114|32.715295|3.938691|7.734589|0.191135|12.435908|0.247361|36.858105|
|3.076534|27.578658|3.492334|5.605108|0.139816|8.890920|0.208118|17.523823|0.500000|
|3.549605|29.791971|3.919030|6.731674|0.163028|7.484235|0.153062|12.426449|0.247928|36.858105|
|3.319642|28.516680|4.070295|5.817436|0.133982|6.705522|0.137890|8.953640|0.224776|17.569090|0.500000|
|4.431932|34.383354|4.470843|8.040411|0.197735|6.449105|0.136091|7.428346|0.152495|12.389201|0.248215|36.858105|
|4.006280|29.868466|4.258126|5.916883|0.145646|4.964098|0.109305|5.497044|0.125007|8.831800|0.225467|17.630893|0.500000|
|6.144842|52.527849|6.609647|13.893659|0.258005|7.913616|0.159290|6.740115|0.140953|7.939390|0.196462|13.343783|0.267648|73.516695|
|4.303314|29.817767|3.626786|6.336761|0.194435|5.005002|0.117934|5.760407|0.123106|7.329452|0.152142|12.487252|0.249969|13.854943|36.858105|
|5.086441|30.819554|3.767461|5.712396|0.176729|4.197190|0.102061|4.300762|0.096647|5.059691|0.118080|8.102027|0.203241|12.636480|13.573052|73.516695|
|2.926222|23.179240|3.050608|4.702684|0.125598|5.119852|0.118721|8.120403|0.199657|13.590994|0.256965|7.850009|0.186092|9.320399|6.612788|8.008198|73.516695|
|3.517708|29.470423|3.354671|6.561977|0.199368|8.152905|0.216115|13.655135|0.258589|7.855633|0.159280|6.168879|0.128752|9.718715|6.027646|7.849059|12.573301|73.516695|
|4.113311|45.304751|6.134668|8.095470|0.161030|13.624582|0.256920|7.824690|0.202548|6.221140|0.186986|5.360845|0.127396|11.974568|4.012091|6.290574|7.791556|9.448320|73.516695|
|17.627702|57.025838|6.516887|5.093161|0.138319|3.777264|0.100235|3.071038|0.074500|3.022090|0.080557|3.644970|0.095108|8.538534|3.509118|7.296625|4.518945|5.249333|6.404334|0.500000|
|17.632869|57.057750|5.061179|6.153679|0.196370|4.311314|0.118173|3.523851|0.082956|3.343348|0.084943|4.067435|0.100103|9.261911|4.218839|8.787920|5.037138|6.385631|6.622935|0.299890|0.500000|
|17.636103|56.532832|6.303902|6.816107|0.189199|4.432682|0.110899|3.725563|0.086551|3.857615|0.099448|5.195457|0.133289|12.868917|5.104665|11.770691|5.639222|6.367788|7.105792|0.296148|0.297554|0.500000|
|6.554532|56.577270|17.677252|6.369965|0.138113|4.900778|0.114164|3.916276|0.095254|4.182591|0.121596|5.089062|0.141526|13.659310|4.007257|7.594015|5.758787|5.914729|9.709812|0.171318|0.134549|0.194954|0.500000|
|5.071031|57.224165|17.688987|6.121067|0.128852|5.695180|0.135147|4.165947|0.105913|4.061155|0.122034|4.303206|0.113636|10.678814|3.395329|5.984215|5.561530|6.059024|13.711303|0.134235|0.114711|0.133364|0.298005|0.500000|
|6.313185|57.476063|17.624804|4.984893|0.116001|4.178475|0.106252|3.246527|0.081743|3.208536|0.091977|3.611748|0.097183|8.727116|3.087950|5.827510|4.628375|5.093214|8.378727|0.194147|0.133409|0.155781|0.296443|0.297941|0.500000|
|4.255914|30.118977|3.444666|6.573919|0.229238|5.377978|0.132525|6.305839|0.131502|6.760474|0.137785|8.749653|0.174363|11.899760|17.605042|16.474270|11.189673|13.777985|7.181206|0.095518|0.121879|0.132422|0.101272|0.090408|0.082261|0.500000|
|3.480656|24.200645|3.077183|4.751510|0.140820|4.124461|0.099472|4.982612|0.113126|6.601024|0.141842|8.971083|0.222531|10.130176|17.584578|16.394723|12.715895|9.325275|6.147025|0.082030|0.095182|0.112256|0.094289|0.081530|0.074233|0.302725|0.500000|
|4.380557|26.103666|3.208440|4.566631|0.144099|3.562127|0.089501|3.704455|0.085631|4.232159|0.100171|5.989295|0.156336|9.358085|9.814804|35.737051|7.132133|7.009681|5.396882|0.101691|0.123210|0.151036|0.099032|0.080417|0.079709|0.220636|0.234486|0.500000|
|2.680648|20.949810|2.866115|4.019388|0.105802|4.288392|0.100648|6.068851|0.160395|9.717280|0.240101|6.678748|0.181083|8.233882|5.581313|7.261564|35.740119|9.322574|6.969170|0.065767|0.071411|0.081183|0.085610|0.081963|0.068568|0.140394|0.175991|0.102471|0.500000|
|3.066596|24.688370|2.937012|5.105130|0.152768|5.981257|0.157718|9.873048|0.228379|7.399693|0.151093|5.628733|0.122904|8.273093|5.774102|7.378431|14.625392|35.623608|7.835115|0.072827|0.086886|0.088018|0.082167|0.082936|0.070687|0.200951|0.151905|0.105864|0.163853|0.500000|
|3.467872|35.778340|4.893626|5.960480|0.131419|9.784590|0.232487|7.007068|0.210422|5.381021|0.163834|4.421129|0.107730|9.064470|3.472876|5.433442|7.246052|8.788200|35.679934|0.086416|0.089443|0.093011|0.121584|0.169817|0.111522|0.098493|0.085673|0.074492|0.102433|0.116903|0.500000|
1083.301842
-4998.419585
1717.264630
-113.877411
-2311.730523
1227.338345
-1084.392178
2.001006
BCC7FFFFFFFFFFFD
42142BABE48FFFFE
41A5566570BA2E8A
4091D00000000000
C028000000000000
40E9E87FFFFFFFFF