Version2.4 2021-04-30T01:25:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)Nc1c(c2c(s1)CN(CC2)C(=O)C)C(=O)[O-] C20335644 RHF 6-31G(d) (6D,7F) CC(=O)Nc1c(c2c(s1)CN(CC2)C(=O)C)C(=O)[O-] C01[X(C12H13N2O4S1)] 90 C1 315 CC(=O)Nc1sc2c(c1C(=O)[O-])CCN(C2)C(=O)C CC(=O)Nc1sc2c(c1C(=O)[O-])CCN(C2)C(=O)C CC(=O)Nc1sc2CN(CCc2c1C([O-])=O)C(C)=O InChIKey=BZYWCKFAVJISGQ-UHFFFAOYSA-M InChI=1S/C12H14N2O4S/c1-6(15)13-11-10(12(17)18)8-3-4-14(7(2)16)5-9(8)19-11/h3-5H2,1-2H3,(H,13,15)(H,17,18)/p-1 InChI=1/C12H14N2O4S/c1-6(15)13-11-10(12(17)18)8-3-4-14(7(2)16)5-9(8)19-11/h3-5H2,1-2H3,(H,13,15)(H,17,18)/p-1/fC12H13N2O4S/h13H/q-1 CC(=O)Nc1c(c2c(s1)CN(CC2)C(=O)C)C(=O)[O-] C01[X(C12H13N2O4S1)] 90 C01 315 CC(=O)Nc1sc2c(c1C(=O)[O-])CCN(C2)C(=O)C CC(=O)NC1=[C]([C]2=C(S1)C[N]([C](=O)C)CC2)[C]([O])=O CC(=O)Nc1sc2CN(CCc2c1C([O])=O)C(C)=O InChIKey=BVQAZGJTXSLTIM-UHFFFAOYSA-N InChI=1S/C12H13N2O4S/c1-6(15)13-11-10(12(17)18)8-3-4-14(7(2)16)5-9(8)19-11/h3-5H2,1-2H3,(H,13,15) InChI=1/C12H13N2O4S/c1-6(15)13-11-10(12(17)18)8-3-4-14(7(2)16)5-9(8)19-11/h3-5H2,1-2H3,(H,13,15)/f/h13H 1572.9599408559 -1267.9394519 1-A 6702.5279 74 241 315 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.85140 -20.42847 -20.42199 -20.32907 -20.32438 -15.49273 -15.47220 -11.25778 -11.24619 -11.18400 -11.18391 -11.17494 -11.15250 -11.15127 -11.13588 -11.13318 -11.11995 -11.10564 -11.08987 -8.86061 -6.54319 -6.54227 -6.54046 -1.29669 -1.28727 -1.21804 -1.16112 -1.14241 -1.10960 -1.04341 -0.95430 -0.92841 -0.91515 -0.89097 -0.85304 -0.80721 -0.75108 -0.71111 -0.67099 -0.63521 -0.61221 -0.59779 -0.59638 -0.56543 -0.55495 -0.53682 -0.52248 -0.51366 -0.51181 -0.49980 -0.48407 -0.48046 -0.47316 -0.46244 -0.45939 -0.45353 -0.44205 -0.43520 -0.42647 -0.41549 -0.40868 -0.39915 -0.37677 -0.37300 -0.35106 -0.32493 -0.31646 -0.31060 -0.27415 -0.24315 -0.23221 -0.22757 -0.21475 -0.16835 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.24619 0.28655 0.30051 0.31330 0.32010 0.34285 0.34412 0.37133 0.37394 0.38238 0.39179 0.39528 0.40055 0.41071 0.43553 0.43844 0.44582 0.44961 0.46057 0.46678 0.47456 0.48965 0.51272 0.52065 0.53346 0.54361 0.56798 0.58512 0.58583 0.61636 0.62022 0.63428 0.65494 0.65659 0.66733 0.68080 0.72041 0.72990 0.75179 0.79375 0.81044 0.81637 0.82317 0.84226 0.84892 0.85997 0.86855 0.88158 0.88735 0.89351 0.90846 0.92018 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0.0414 0.1288 0.0566 0.0475 0.1516 0.1110 0.2020 0.2925 0.1978 0.3202 0.5389 0.7892 0.8180 0.4926 0.6494 1.0115 0.9519 1.0458 0.9419 0.8470 0.9374 0.9171 1.7495 1.9568 1.3488 2.9529 2.0382 3.7457 1.7221 0.6002 1.8500 2.4985 2.2227 2.1279 1.3261 1.1797 1.7044 1.6913 1.4324 1.4065 1.7645 3.8280 1.3176 2.0620 4.0056 1.3785 3.1314 3.5422 2.4711 2.0532 3.0007 2.0845 2.1267 2.3645 4.0482 2.9929 2.3111 1.7070 1.9883 1.6309 3.4483 1.6648 1.7792 1.8065 6.0456 11.9620 16.9834 20.9186 19.7407 6.2344 6.4067 6.3343 6.3516 6.5966 6.9752 6.9314 6.9312 7.0903 7.1766 7.1933 7.2302 7.8731 0.5604 1.5413 0.2018 3.4355 6.3607 4.3963 3.8240 11.8479 7.6986 6.2123 8.1323 7.5690 2.4004 1.5853 4.9767 9.8791 5.7186 1.9421 9.3704 1.6120 6.2040 12.1558 5.3227 20.3819 2.6416 5.0277 12.2048 17.0567 12.6474 10.6549 0.7058 16.5785 18.9475 67.0885 8.6357 9.8753 18.6095 102.2689 0.2069 14.9605 21.1441 53.1574 3.9076 46.6837 16.6120 14.4502 6.7303 7.2660 0.8568 2.2165 20.5898 1.9520 23.1186 139.8013 33.4035 119.6271 129.0965 11.4208 139.7116 73.6659 16.4824 123.8958 320.8454 380.2500 111.6688 2.9801 43.7793 3.5810 45.2200 5.6456 8.1214 3.2156 1087.6077 163.4777 419.3289 498.7430 253.6933 78.8336 64.4819 10.1153 6.3491 33.7978 17.8205 22.2437 34.6663 7.9989 26.9776 24.7711 8.6184 406.3159 0.0769 0.6220 0.1520 0.7019 0.2363 0.4360 0.1703 0.4275 1.2575 0.6406 0.2234 0.3735 0.5968 0.5936 2.2445 1.8679 1.7413 1.2410 1.6820 1.6771 3.6660 1.0148 3.1398 1.6297 7.9012 2.3711 5.0646 1.4083 2.2482 3.7829 6.3213 5.2196 2.2027 6.3360 3.8514 2.4973 0.4944 2.0732 3.2209 8.7996 14.8778 4.8801 2.6956 0.5795 1.2697 2.1856 1.0554 0.8610 1.6306 11.1373 8.0077 2.9003 1.0462 6.5283 6.4416 38.8813 26.0836 12.7366 4.3589 8.7973 10.0991 3.4247 37.5294 11.0567 25.3628 12.1151 32.1864 22.4802 74.2123 23.5425 11.2548 6.6797 97.7719 12.6405 2.9283 10.2467 26.1306 114.3824 92.8884 121.0873 87.2582 82.2480 61.6974 52.4208 74.6480 77.4809 94.3270 96.3296 74.1574 55.6035 0.7500 0.7437 0.7489 0.7498 0.7499 0.6450 0.5101 0.4969 0.7397 0.7270 0.7157 0.7360 0.3911 0.5077 0.1450 0.5488 0.7320 0.7356 0.2361 0.5801 0.4794 0.4553 0.4014 0.4062 0.4473 0.6165 0.1978 0.6892 0.4606 0.4983 0.3352 0.3912 0.0802 0.0736 0.3161 0.7093 0.3482 0.7492 0.6779 0.1062 0.1843 0.3206 0.6930 0.5736 0.6493 0.3210 0.7431 0.7495 0.4832 0.5332 0.7368 0.5690 0.4435 0.7477 0.7347 0.1818 0.5343 0.2855 0.4138 0.3806 0.2786 0.6758 0.6387 0.2053 0.3693 0.6685 0.5413 0.7500 0.2426 0.7500 0.7495 0.5474 0.2993 0.7447 0.4287 0.4369 0.2673 0.1956 0.2316 0.0042 0.0210 0.2292 0.7499 0.3119 0.3844 0.3820 0.6304 0.5752 0.3328 0.1268 0.8571 0.8530 0.8564 0.8570 0.8571 0.7842 0.6756 0.6639 0.8504 0.8419 0.8343 0.8479 0.5623 0.6735 0.2533 0.7087 0.8453 0.8477 0.3821 0.7342 0.6481 0.6257 0.5729 0.5777 0.6181 0.7628 0.3303 0.8160 0.6307 0.6652 0.5021 0.5624 0.1485 0.1371 0.4804 0.8299 0.5165 0.8566 0.8081 0.1921 0.3112 0.4855 0.8186 0.7290 0.7873 0.4860 0.8526 0.8568 0.6516 0.6956 0.8484 0.7253 0.6145 0.8556 0.8471 0.3076 0.6965 0.4442 0.5854 0.5514 0.4358 0.8065 0.7795 0.3406 0.5394 0.8013 0.7024 0.8571 0.3904 0.8571 0.8568 0.7075 0.4607 0.8537 0.6001 0.6081 0.4219 0.3272 0.3761 0.0084 0.0412 0.3729 0.8571 0.4755 0.5553 0.5528 0.7733 0.7303 0.4994 0.2251 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 6 6 8 7 6 6 6 6 16 6 7 6 6 6 8 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 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 1.00783 2700.5171 9222.9370 11664.1006 0.99998 -0.00585 0.00012 0.00585 0.99993 0.01064 -0.00019 -0.01064 0.99994 1 0.03207 0.00939 0.00743 0.66829 0.19568 0.15473 40.74 73.73 83.33 119.73 142.10 148.88 182.97 195.19 261.61 274.19 315.80 365.34 379.99 388.54 449.15 501.47 518.92 547.90 552.15 597.92 677.98 737.53 829.59 865.44 871.65 921.35 948.92 955.26 968.21 1020.82 1111.96 1160.60 1196.53 1252.70 1274.73 1332.63 1367.73 1445.43 1509.64 1560.22 1570.68 1583.06 1590.64 1628.67 1652.64 1674.94 1676.47 1746.74 1812.89 1909.94 1923.84 1970.78 1988.13 2028.17 2049.03 2078.44 2176.65 2192.29 2204.18 2218.28 2241.28 2251.23 2315.33 2319.84 2326.75 2338.49 2340.71 2344.35 2353.05 2377.89 2399.35 2519.20 2597.60 2735.28 2755.87 2777.94 4512.13 4573.68 4630.04 4631.74 4647.57 4716.31 4717.89 4719.03 4774.97 4780.41 4789.48 4825.68 5050.23 0.263144 0.279677 0.280621 0.217318 -1267.676308 -1267.659775 -1267.658831 -1267.722134 2.123193D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC(=O)Nc1c(c2c(s1)CN(CC2)C(=O)C)C(=O)[O-] C20335644 RHF 6-31G(d) (6D,10F) C1 281.059604 |X|Y|Z| 71.034223 38.489333 13.234624 33.075509 9 6 7 16 7 1 1 |36.858105| |12.564292|36.858105| |7.990853|15.798687|73.516695| |7.951826|14.174882|15.003293|53.358707| |5.086636|7.767576|11.764747|18.695225|36.858105| |3.979754|5.175051|8.009915|10.740952|14.055369|36.858105| |3.156119|4.001134|6.741635|7.116859|8.235946|13.118292|36.858105| |3.124663|4.090032|7.381535|6.765862|7.731797|8.166553|14.201226|36.858105| |4.052557|5.967437|11.675636|9.394841|10.927728|7.332959|7.395339|10.930809|388.023441| |2.552920|3.186442|5.930613|4.910171|4.836717|5.030898|7.501603|12.677602|47.920626|36.858105| |2.240114|2.692028|4.863511|4.185295|3.960736|4.472994|6.758968|7.853760|33.290604|13.089229|53.358707| |2.248218|2.663666|4.667924|4.255574|4.016626|4.923186|7.663110|6.926674|30.277074|7.729797|17.740806|36.858105| |2.568889|3.065824|5.188547|5.160526|5.062163|7.204160|12.647425|7.715712|33.722873|6.370492|10.494430|12.492522|36.858105| |1.958967|2.300470|4.185135|3.481696|3.137683|3.440179|4.634909|5.179385|25.971045|7.698897|19.164797|7.814955|5.314377|36.858105| |1.783633|2.054182|3.693530|3.105629|2.732870|3.041110|3.938525|4.091880|21.549097|5.314946|11.514980|6.913154|4.805058|15.787672|73.516695| |1.896183|2.224486|4.138793|3.271831|2.883430|3.003127|3.805076|4.489890|24.880674|6.630990|10.540833|4.986376|3.948020|12.531360|14.365785|36.858105| |3.802453|4.423197|6.571731|8.732085|7.476998|12.419581|7.175810|5.020026|33.183744|3.682655|4.818347|4.062678|5.873665|2.882984|4.738562|2.516568|36.858105| |4.553110|4.975733|6.954557|9.905028|6.743890|8.076236|5.123596|4.065870|29.770780|3.100145|3.980441|3.233154|4.258107|2.455035|4.053788|2.206349|15.283243|73.516695| |3.061968|3.449888|5.352171|6.202212|5.297172|8.118153|6.528592|4.501706|27.495398|3.519213|4.903139|4.361289|6.595661|2.968806|5.011533|2.524189|15.560554|15.239684|73.516695| |17.627068|8.945388|13.518891|7.864206|4.177145|3.335703|2.771497|2.812008|25.895525|2.365918|2.820548|2.053972|2.294424|1.835628|2.973516|1.801429|3.146964|6.436656|4.657579|0.500000| |17.558637|8.858571|10.957627|9.665622|4.739711|3.882773|3.065445|2.973928|26.368439|2.439065|2.949539|2.215507|2.533748|1.891924|3.086231|1.811560|3.861285|8.461204|5.542985|0.298884|0.500000| |17.558642|8.859418|10.961209|9.661226|4.739855|3.885509|3.064739|2.972611|26.346047|2.439607|2.962949|2.190034|2.532031|1.916820|3.121180|1.852502|3.871492|8.464800|5.566936|0.298886|0.302202|0.500000| |7.439739|9.163805|10.677774|25.523972|9.663065|7.700690|4.899466|4.344613|37.547730|3.239447|3.915711|3.011651|3.738510|2.414396|3.895466|2.239545|7.776978|19.272669|9.243783|0.146620|0.204248|0.204114|0.500000| |2.460199|3.046574|5.759139|4.575226|4.340092|4.359739|5.924770|8.879100|43.302355|17.446110|12.351018|6.516556|5.187557|6.453883|8.459016|5.893936|3.300105|5.062061|5.589973|0.064020|0.065945|0.064355|0.083686|0.500000| |2.498936|3.109954|5.922393|4.646815|4.411186|4.366310|5.849572|8.978643|45.227712|17.624553|12.438966|5.676637|5.010081|7.207417|8.816135|7.707032|3.291495|5.063594|5.550877|0.065133|0.065276|0.066735|0.084471|0.303219|0.500000| |2.241373|2.651124|4.664371|4.198826|3.913869|4.656513|6.746196|6.401496|29.750148|7.039428|12.460952|17.491722|8.859003|6.227172|9.993481|4.387904|3.865249|5.581978|7.224931|0.057054|0.062059|0.059848|0.082285|0.191730|0.141687|0.500000| |2.016074|2.334971|4.081572|3.674355|3.327471|4.010826|5.565375|5.035627|24.541888|5.669498|12.574264|17.695865|8.807168|7.698684|14.830381|4.774891|3.547101|5.125632|7.002999|0.051482|0.055351|0.055012|0.073332|0.139146|0.128219|0.301972|0.500000| |2.456354|2.882733|4.861719|4.799103|4.525325|6.221017|8.926045|6.203386|29.787776|5.406758|9.128483|8.824289|17.549681|5.161974|8.593010|3.897469|5.538518|7.272604|11.583958|0.061098|0.066676|0.068550|0.097927|0.120734|0.128604|0.173863|0.217584|0.500000| |2.524027|2.942694|4.888667|4.974075|4.653000|6.700868|8.936645|5.830333|29.145107|4.873274|7.638839|8.849648|17.644971|4.259422|7.218726|3.285324|6.347297|8.035372|14.124252|0.062308|0.070545|0.069124|0.103507|0.119454|0.110213|0.218756|0.206136|0.305920|0.500000| |1.992334|2.350223|4.391484|3.446737|3.038780|3.122943|3.898485|4.651521|26.477038|6.486333|9.288505|4.544375|3.892820|8.804252|11.074216|17.564060|2.596323|4.062992|4.577110|0.052586|0.052295|0.054399|0.065149|0.149996|0.237212|0.109229|0.118471|0.109854|0.089079|0.500000| |1.715288|1.978402|3.662991|2.888092|2.488176|2.597539|3.188226|3.599313|20.770655|4.849727|7.792753|4.189684|3.383537|9.023414|13.925947|17.639308|2.242201|3.530899|4.040512|0.045482|0.045686|0.046756|0.055494|0.125170|0.149247|0.104185|0.117812|0.094487|0.080637|0.300054|0.500000| |1.918974|2.263081|4.274983|3.284897|2.884267|2.929133|3.660713|4.492825|25.792631|6.878687|9.342785|4.590211|3.649796|8.770425|10.944131|17.562642|2.429915|3.826453|4.268436|0.050968|0.050959|0.051524|0.061815|0.190398|0.225211|0.119468|0.118093|0.096647|0.085932|0.301678|0.299791|0.500000| 1266.523394 -6153.558310 2184.883539 -138.748136 -2840.899513 1572.960054 -1267.939459 2.001118 4037FFFFFFFFFFEB 42E9EF8E576725FE 42769561D23380DD 40BEEAFFFFFFFFFF C000000000000000 41775F2DAFFFFFFF