Version2.4 2021-04-30T09:18:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)[O-])N(C)C(=O)c1cc(cn1C)S(=O)(=O)N C54051938 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)[O-])N(C)C(=O)c1cc(cn1C)S(=O)(=O)N C01[X(C10H14N3O5S1)] 93 C1 317 [O-]C(=O)[C@@H](N(C(=O)c1cc(cn1C)S(=O)(=O)N)C)C [O-]C(=O)[C@@H](N(C(=O)c1cc(cn1C)S(=O)(=O)N)C)C C[C@H](N(C)C(=O)c1cc(cn1C)[S](N)(=O)=O)C([O-])=O InChIKey=ZRGNFIILCPTCQV-LURJTMIESA-M InChI=1S/C10H15N3O5S/c1-6(10(15)16)13(3)9(14)8-4-7(5-12(8)2)19(11,17)18/h4-6H,1-3H3,(H,15,16)(H2,11,17,18)/p-1/t6-/m0/s1 InChI=1/C10H15N3O5S/c1-6(10(15)16)13(3)9(14)8-4-7(5-12(8)2)19(11,17)18/h4-6H,1-3H3,(H,15,16)(H2,11,17,18)/p-1/t6-/m0/s1/fC10H14N3O5S/h11H2/q-1 C[C@@H](C(=O)[O-])N(C)C(=O)c1cc(cn1C)S(=O)(=O)N C01[X(C10H14N3O5S1)] 93 C01 317 [O-]C(=O)[C@@H](N(C(=O)c1cc(cn1C)S(=O)(=O)N)C)C [O][C]([O])[C@@H]([N]([C](=O)C1=[CH][C]([CH][N]1C)S(=O)(=O)N)C)C C[C@@H]([C]([O])[O])N(C)C(=O)C1=C[C]([CH]N1C)[S](N)(=O)=O InChIKey=VYYBWPCBEOSZTJ-LURJTMIESA-N InChI=1S/C10H14N3O5S/c1-6(10(15)16)13(3)9(14)8-4-7(5-12(8)2)19(11,17)18/h4-6H,1-3H3,(H2,11,17,18)/t6-/m0/s1 InChI=1/C10H14N3O5S/c1-6(10(15)16)13(3)9(14)8-4-7(5-12(8)2)19(11,17)18/h4-6H,1-3H3,(H2,11,17,18)/t6-/m0/s1/f/h11H2 1651.2070009198 -1321.9647262 1-A 7295.6577 76 241 317 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.13109 -20.47265 -20.46999 -20.40863 -20.30138 -20.30049 -15.55391 -15.52524 -15.46788 -11.24380 -11.20704 -11.19337 -11.18153 -11.16623 -11.15207 -11.14487 -11.13514 -11.10781 -11.07853 -9.10242 -6.78878 -6.78861 -6.78737 -1.39587 -1.28181 -1.26864 -1.24583 -1.19348 -1.14688 -1.12504 -1.08729 -1.02788 -0.94810 -0.89389 -0.88547 -0.83979 -0.81325 -0.76143 -0.71904 -0.69804 -0.66942 -0.64618 -0.62244 -0.60804 -0.57893 -0.57721 -0.56378 -0.55557 -0.54854 -0.52189 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65.8330 102.4234 65.5046 36.3570 61.9394 25.6053 65.8812 118.0554 77.6736 0.6688 0.7492 0.7493 0.7346 0.6448 0.7367 0.7171 0.7482 0.7324 0.7229 0.2087 0.4102 0.4666 0.1204 0.6471 0.4847 0.7367 0.2587 0.4287 0.5631 0.3936 0.6647 0.6300 0.7266 0.4809 0.7159 0.5969 0.7004 0.7145 0.6865 0.2986 0.1857 0.6439 0.3849 0.0711 0.1457 0.7039 0.6767 0.2015 0.2104 0.1758 0.2137 0.4865 0.2977 0.7500 0.7332 0.6333 0.4607 0.4434 0.6780 0.7451 0.7167 0.4036 0.2549 0.3455 0.2763 0.6856 0.4787 0.7445 0.7197 0.7245 0.6455 0.6113 0.4033 0.2721 0.3310 0.5507 0.2848 0.6756 0.7297 0.7249 0.7455 0.4646 0.6604 0.3720 0.4977 0.5829 0.1811 0.7458 0.0328 0.7215 0.0543 0.0318 0.2996 0.5110 0.4422 0.6237 0.7305 0.6934 0.2915 0.2708 0.1355 0.7112 0.8016 0.8566 0.8567 0.8470 0.7841 0.8484 0.8352 0.8560 0.8455 0.8392 0.3453 0.5817 0.6363 0.2149 0.7857 0.6529 0.8484 0.4110 0.6001 0.7205 0.5648 0.7986 0.7730 0.8417 0.6495 0.8344 0.7476 0.8238 0.8335 0.8141 0.4598 0.3132 0.7834 0.5558 0.1327 0.2543 0.8263 0.8072 0.3355 0.3476 0.2990 0.3522 0.6546 0.4589 0.8571 0.8461 0.7755 0.6308 0.6144 0.8081 0.8540 0.8349 0.5751 0.4062 0.5135 0.4329 0.8135 0.6474 0.8535 0.8370 0.8402 0.7846 0.7587 0.5748 0.4279 0.4974 0.7102 0.4433 0.8064 0.8438 0.8405 0.8542 0.6345 0.7954 0.5423 0.6646 0.7365 0.3066 0.8544 0.0636 0.8382 0.1030 0.0616 0.4611 0.6763 0.6132 0.7683 0.8443 0.8189 0.4514 0.4262 0.2387 0.8312 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 1 6 8 8 7 6 6 8 6 6 6 6 7 6 16 8 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 15.99491 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 15.99491 15.99491 14.00307 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 2592.3429 10937.4426 12663.8781 0.99997 0.00686 0.00263 -0.00683 0.99992 -0.01068 -0.00270 0.01066 0.99994 1 0.03341 0.00792 0.00684 0.69618 0.16501 0.14251 40.33 46.11 49.19 63.76 104.53 109.28 163.95 212.13 226.59 272.07 290.72 298.13 320.08 337.70 351.75 357.05 409.62 450.70 463.24 519.03 558.35 563.29 594.70 671.70 696.54 744.31 769.72 831.87 910.04 922.51 951.09 999.56 1032.60 1070.75 1135.19 1176.14 1229.39 1257.98 1289.81 1366.82 1375.01 1403.72 1412.36 1522.04 1579.35 1688.32 1713.90 1732.82 1741.01 1752.44 1763.07 1794.96 1809.67 1813.38 1859.08 1920.94 1963.84 2068.95 2083.96 2090.80 2152.48 2185.99 2192.18 2227.91 2247.55 2293.58 2310.80 2333.52 2347.39 2357.65 2366.56 2373.70 2380.38 2406.66 2420.35 2508.69 2547.67 2672.32 2751.19 4589.58 4650.83 4667.01 4673.77 4744.39 4770.52 4781.78 4788.41 4817.28 4830.94 4991.16 4993.19 5402.96 5567.21 0.272811 0.291490 0.292435 0.223536 -1321.691916 -1321.673236 -1321.672292 -1321.741190 2.310850D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@@H](C(=O)[O-])N(C)C(=O)c1cc(cn1C)S(=O)(=O)N C54051938 RHF 6-31G(d) (6D,10F) C1 288.065418 |X|Y|Z| 35.969682 18.554309 75.214782 36.888829 5 6 7 4 1 |36.858105| |12.471995|36.858105| |8.964035|17.640178|0.500000| |7.364919|12.159629|0.248680|36.858105| |5.245206|8.000550|0.184592|15.478543|73.516695| |6.846192|8.114820|0.191886|15.490968|15.177910|73.516695| |7.706172|12.905860|0.257716|7.518279|12.409315|9.412280|53.358707| |5.915511|7.615327|0.157829|6.446475|12.027740|8.449135|17.808572|36.858105| |5.825662|7.882659|0.215755|5.212268|8.933678|7.216558|19.457087|7.731836|36.858105| |5.584265|6.933977|0.226775|4.622902|7.591547|6.787637|11.497562|5.311502|15.667931|73.516695| |4.114043|5.013907|0.135240|3.936075|7.236394|5.668864|10.610921|6.587034|12.680885|14.611752|36.858105| |3.426052|4.181108|0.110942|3.626691|7.092262|5.239873|8.232492|6.140573|7.305851|9.573812|14.019409|36.858105| |2.816672|3.242940|0.087735|2.860117|5.469470|4.306795|5.825924|4.356580|5.133155|7.627124|8.549054|13.413986|36.858105| |2.850316|3.176224|0.087412|2.702584|4.980666|4.134591|5.594748|3.949082|5.242684|8.295109|8.584192|8.476921|13.945564|36.858105| |3.474507|3.896875|0.108125|3.127315|5.615961|4.724261|7.149048|4.644096|7.619769|11.979109|13.782046|8.580022|8.673191|14.214467|53.358707| |3.464646|3.657225|0.104147|2.879031|4.980319|4.482810|6.158162|3.860370|6.314671|12.001693|7.501548|5.241861|5.295927|7.727029|17.825750|36.858105| |2.281327|2.576193|0.069721|2.385586|4.618627|3.677454|4.340903|3.363762|3.548456|5.528465|4.858048|6.699127|11.026429|6.975505|6.720016|3.681181|388.023441| |2.061241|2.263311|0.061720|2.078522|3.933834|3.263944|3.716301|2.826945|3.060283|4.946533|4.031726|4.857234|7.466460|6.527918|6.112609|3.586605|94.189409|73.516695| |2.149931|2.468573|0.067676|2.348209|4.629657|3.626210|4.050609|3.090862|3.258591|5.164952|4.194631|5.685552|7.258300|5.111414|5.513192|3.151583|94.580771|13.678883|73.516695| |2.268551|2.532577|0.066694|2.398996|4.689522|3.708060|4.255168|3.531987|3.274248|4.987438|4.246025|5.761452|7.177449|5.069565|5.527779|3.150926|81.905168|13.379501|13.866231|53.358707| |17.636355|8.901391|0.214914|6.902527|8.552770|13.648596|7.631163|4.580468|4.559339|8.167538|3.398966|2.918611|2.454480|2.479501|4.015407|2.978482|14.495157|3.299612|3.461443|2.755569|0.500000| |17.520293|8.794748|0.216057|5.402210|7.545188|8.893409|9.532481|5.245556|6.152832|11.303132|4.318749|3.448064|2.893928|3.029826|5.168619|3.984050|16.429506|3.764555|3.822057|3.079063|0.298897|0.500000| |17.517125|8.750452|0.173844|6.577145|8.872793|11.046415|9.376651|6.345637|5.085762|8.171494|3.879917|3.335030|2.763379|2.765372|4.486462|3.231702|16.122184|3.643135|3.764549|3.144950|0.302834|0.300133|0.500000| |4.977848|5.688779|0.128136|4.748246|8.723570|6.730416|12.353873|17.604678|7.192457|8.906051|7.288907|6.845929|4.984572|4.537380|7.197489|4.256771|26.592348|5.605669|5.825876|5.460035|0.109026|0.132449|0.150646|0.500000| |4.728219|6.278677|0.139794|6.295132|13.868427|8.160718|12.299151|17.677001|6.314650|8.145521|5.903611|6.312132|4.393739|3.763687|5.712309|3.420040|25.076615|5.112040|5.946380|5.140106|0.108987|0.116122|0.137084|0.297731|0.500000| |6.635585|7.519007|0.148384|6.910614|11.865408|9.485710|12.563316|17.640639|5.834315|7.968534|4.892479|4.566084|3.523937|3.281494|5.156386|3.337871|20.343533|4.391206|4.716204|4.150657|0.142551|0.152361|0.225045|0.302182|0.304661|0.500000| |3.398738|4.275367|0.111219|3.941403|8.164946|5.588454|8.240801|6.690465|6.350900|8.398963|8.774400|17.827681|8.533716|5.804977|7.963489|4.114794|42.513455|7.561445|10.025867|7.815568|0.081221|0.091647|0.092860|0.191068|0.220092|0.136265|0.500000| |2.522616|2.736353|0.075807|2.359186|4.308541|3.682081|4.607352|3.269274|4.162125|6.939563|5.886510|5.780808|8.644876|17.824379|12.268984|6.963244|44.286792|12.485971|8.202469|6.194400|0.061905|0.074962|0.068235|0.103093|0.086712|0.078117|0.122928|0.500000| |3.981500|3.999122|0.111514|3.048592|5.141123|4.776212|6.671194|4.139179|6.586094|12.473921|6.800524|4.730346|4.511778|5.902307|12.403913|17.653352|23.140559|5.585156|4.991305|3.991181|0.093107|0.132978|0.103424|0.127730|0.097957|0.101498|0.107284|0.147978|0.500000| |3.412763|3.655529|0.108845|2.877929|4.946438|4.509615|5.877584|3.541184|6.094073|13.310537|6.481062|4.678968|4.599726|6.155258|12.388490|17.677353|23.734610|5.746866|5.308126|3.851095|0.083126|0.109101|0.085942|0.103561|0.088736|0.085932|0.105780|0.157380|0.302355|0.500000| |2.940768|3.043445|0.085906|2.486004|4.333601|3.934887|4.972269|3.283306|4.696865|8.683139|5.653013|4.477585|4.927893|7.487513|12.576792|17.605979|25.886450|6.676567|5.444340|4.209081|0.071655|0.092565|0.077763|0.101588|0.082398|0.080543|0.099743|0.223204|0.300323|0.298440|0.500000| |2.083753|2.326000|0.061517|2.251522|4.436147|3.510163|3.809392|3.147162|2.885297|4.464082|3.581815|4.699719|5.468930|4.095219|4.629301|2.728805|61.345192|11.134495|13.708677|25.899353|0.052260|0.057272|0.058931|0.096162|0.095149|0.076951|0.136559|0.104724|0.070943|0.069476|0.074471|0.500000| |2.208352|2.410231|0.063188|2.263167|4.347593|3.534325|4.018697|3.348432|3.085092|4.741484|3.943736|4.981642|6.211467|4.877384|5.331471|3.120481|60.634112|12.980147|10.283823|25.912692|0.054720|0.061645|0.063040|0.108058|0.096495|0.081808|0.132834|0.126663|0.081606|0.076631|0.086806|0.318325|0.500000| 1320.060609 -6436.712909 2287.143860 -143.663413 -2973.171853 1651.207120 -1321.964733 2.001442 4010000000000009 42F230C2BFA36001 427ED6E7D6B2A627 405F400000000001 4008000000000000 40BEED0000000000