Version2.4 2021-04-30T12:14:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 30-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1N)[N+](=O)[O-])S(=O)(=O)Nc2c[nH]nc2 C50655805 RHF 6-31G(d) (6D,7F) c1cc(c(cc1N)[N+](=O)[O-])S(=O)(=O)Nc2c[nH]nc2 C01[X(C9H9N5O4S1)] 78 C1 307 Nc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Nc1c[nH]nc1 Nc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Nc1c[nH]nc1 Nc1ccc(c(c1)[N+]([O-])=O)[S](=O)(=O)Nc2c[nH]nc2 InChIKey=BLLQIHZJFYZXAS-UHFFFAOYSA-N InChI=1S/C9H9N5O4S/c10-6-1-2-9(8(3-6)14(15)16)19(17,18)13-7-4-11-12-5-7/h1-5,13H,10H2,(H,11,12) InChI=1/C9H9N5O4S/c10-6-1-2-9(8(3-6)14(15)16)19(17,18)13-7-4-11-12-5-7/h1-5,13H,10H2,(H,11,12)/f/h11H c1cc(c(cc1N)[N+](=O)[O-])S(=O)(=O)Nc2c[nH]nc2 C01[X(C9H9N5O4S1)] 78 C01 307 Nc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Nc1c[nH]nc1 N[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])S(=O)(=O)N[C]1[CH][NH][N][CH]1 N[C]1[CH][CH][C]([C]([CH]1)N([O])[O])[S](=O)(=O)N[C]2[CH][N]N[CH]2 InChIKey=BLLQIHZJFYZXAS-UHFFFAOYSA-N InChI=1S/C9H9N5O4S/c10-6-1-2-9(8(3-6)14(15)16)19(17,18)13-7-4-11-12-5-7/h1-5,13H,10H2,(H,11,12) InChI=1/C9H9N5O4S/c10-6-1-2-9(8(3-6)14(15)16)19(17,18)13-7-4-11-12-5-7/h1-5,13H,10H2,(H,11,12)/f/h11H 1670.1936984249 -1315.0142382 1-A 4933.4906 73 234 307 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.21553 -20.62476 -20.61914 -20.55639 -20.55381 -15.87415 -15.65373 -15.60765 -15.60557 -15.59635 -11.33881 -11.33075 -11.29140 -11.28481 -11.28312 -11.27745 -11.26849 -11.26573 -11.26030 -9.18634 -6.87284 -6.87235 -6.87151 -1.65538 -1.48370 -1.43941 -1.40321 -1.35787 -1.27644 -1.25283 -1.20436 -1.12038 -1.10580 -1.06387 -1.05158 -0.98272 -0.91107 -0.86937 -0.85223 -0.83405 -0.81469 -0.80155 -0.77027 -0.76417 -0.75251 -0.74409 -0.72588 -0.70911 -0.69455 -0.67705 -0.65439 -0.64866 -0.63049 -0.62723 -0.62270 -0.61013 -0.58966 -0.58387 -0.56038 -0.52602 -0.51939 -0.50651 -0.50544 -0.49539 -0.48691 -0.47890 -0.47121 -0.46309 -0.43992 -0.38830 -0.37691 -0.34996 -0.33772 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.05758 0.10352 0.13939 0.16940 0.19387 0.21224 0.21871 0.22777 0.24086 0.26958 0.28036 0.28514 0.29046 0.30001 0.30468 0.31372 0.32860 0.36343 0.36647 0.38102 0.39665 0.40961 0.41871 0.44703 0.45120 0.48286 0.50197 0.50471 0.51740 0.52855 0.53357 0.54914 0.56559 0.60757 0.62539 0.65188 0.67822 0.69278 0.69792 0.71526 0.72043 0.75096 0.75730 0.76858 0.77943 0.78881 0.79518 0.80835 0.82268 0.82848 0.84003 0.85144 0.85427 0.87542 0.88258 0.89176 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0.8522 0.7648 0.7134 0.8372 0.7469 0.6510 0.8494 0.4224 0.5060 0.8463 0.8352 0.2301 0.7651 0.4930 0.8523 0.4860 0.5715 0.1667 0.6929 0.3395 0.8411 0.6433 0.7023 0.5240 0.3766 0.5173 0.7341 0.4668 0.1138 0.7803 0.2056 0.6241 0.3625 0.7460 0.4948 0.4247 0.6486 0.8249 0.3824 0.3423 0.4313 0.3329 0.2244 0.7567 0.2200 0.8323 0.3225 0.3212 0.4018 0.8014 0.4165 0.7525 0.5621 0.6083 0.5166 0.1294 0.8018 0.1767 0.5534 0.4634 0.7746 0.6680 0.4736 0.4996 0.4338 0.3449 0.4405 0.4747 0.2962 0.3163 0.8566 0.4458 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 6 6 6 6 6 6 7 7 8 8 16 8 8 7 6 6 7 1 7 6 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 15.99491 15.99491 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3554.76458 6522.81156 7616.85376 0.99971 -0.02391 -0.00084 0.02392 0.99946 0.02239 0.00030 -0.02240 0.99975 1 0.02437 0.01328 0.01137 0.50770 0.27668 0.23694 40.94 55.19 73.48 110.81 138.05 186.30 242.96 263.14 303.80 326.38 393.84 456.92 486.45 506.14 536.43 551.94 607.45 639.85 670.32 731.97 786.04 811.40 835.38 842.00 898.08 927.17 1002.25 1019.87 1075.66 1083.24 1097.31 1152.85 1227.62 1268.03 1316.25 1357.43 1393.47 1426.00 1428.23 1465.04 1469.08 1508.82 1591.00 1602.12 1654.08 1664.41 1709.69 1796.28 1815.21 1826.44 1845.05 1919.53 1926.68 2009.55 2089.09 2101.12 2104.59 2152.38 2273.79 2297.85 2326.11 2390.58 2398.74 2416.42 2539.52 2578.61 2585.81 2650.59 2686.63 4857.48 4906.69 4940.39 4947.77 5000.49 5484.98 5505.41 5637.35 5650.82 0.216288 0.231674 0.232618 0.171778 -1314.797950 -1314.782565 -1314.781620 -1314.842460 2.040584D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(cc1N)[N+](=O)[O-])S(=O)(=O)Nc2c[nH]nc2 C50655805 RHF 6-31G(d) (6D,10F) C1 283.037526 |X|Y|Z| 53.674058 36.293176 27.117097 37.521270 13 6 7 16 9 3 1 |36.858105| |13.792783|36.858105| |7.878096|13.735059|36.858105| |6.948397|8.046338|13.668788|36.858105| |7.953477|6.905641|7.854461|13.899493|36.858105| |13.702233|7.911704|6.756086|7.947597|13.615942|36.858105| |7.894949|5.187618|4.541541|5.216376|7.922480|13.849919|53.358707| |4.532920|5.097393|7.611221|13.004959|7.961263|5.152423|5.409313|53.358707| |3.921442|4.152772|5.515296|8.386876|6.944711|4.628575|5.173590|21.853587|73.516695| |3.914369|4.538176|6.597187|8.381858|5.709801|4.194743|4.566961|21.690159|16.002654|73.516695| |4.730373|7.000869|10.692694|6.748081|4.653534|4.147041|4.343993|8.064726|8.111294|10.888986|388.023441| |4.557156|6.767234|7.436579|4.915716|3.840923|3.734383|4.031974|5.698712|6.181195|7.502878|94.863067|73.516695| |3.897955|5.102666|7.349787|6.125614|4.316240|3.675067|3.975679|8.653321|9.260139|11.395386|94.987387|13.602804|73.516695| |3.842425|5.117536|6.845914|5.342745|3.933709|3.498931|3.824321|7.188697|7.205410|11.481128|82.849125|13.733250|13.807401|53.358707| |3.799260|4.912187|5.709248|4.527022|3.604280|3.374962|3.760827|5.765816|5.976489|8.849533|51.047922|11.328119|8.963043|18.375436|36.858105| |3.329960|4.172943|4.403062|3.537871|2.972475|2.900114|3.330025|4.468882|4.861730|6.546132|38.827259|10.357111|7.250270|10.455447|13.962093|36.858105| |3.175262|3.767283|3.796761|3.189339|2.796982|2.787634|3.275276|4.004415|4.420563|5.795590|29.714607|7.760208|5.824870|7.342851|8.832420|14.257676|53.358707| |2.850682|3.287041|3.231053|2.762689|2.480696|2.508669|3.008459|3.479000|3.920053|4.954184|24.931959|6.682593|5.051124|5.800801|6.092118|9.088627|26.111547|0.500000| |3.397296|3.919740|4.001689|3.486279|3.091537|3.055154|3.588789|4.376360|4.772732|6.405832|28.916279|7.030108|5.730970|7.191043|8.507754|8.552314|19.472501|0.263108|53.358707| |3.845390|4.624177|5.106282|4.404706|3.702919|3.505319|3.971871|5.564469|5.807740|8.489617|36.921597|8.228694|7.066682|10.176842|13.471629|8.666625|12.406178|0.174970|19.937455|36.858105| |17.721925|8.954823|5.631122|4.991478|5.645379|8.905347|9.766425|4.913377|5.727698|5.722513|27.960491|7.150262|5.852227|4.497937|3.365417|3.084588|4.096290|0.076818|4.318765|3.430649|0.500000| |8.956037|17.780397|8.991371|5.704030|4.974519|5.644469|5.715491|5.621737|6.147998|6.868728|48.315965|14.415783|8.519068|6.849492|5.034068|4.580485|5.542113|0.099694|5.467997|4.533822|0.216643|0.500000| |5.642667|4.972737|5.626439|9.005449|17.761857|8.845034|9.782452|10.167813|13.556116|9.558783|27.449699|5.719321|6.701211|4.648530|3.135177|2.618877|3.390038|0.061988|3.758428|3.258589|0.123781|0.107956|0.500000| |5.833787|4.308342|4.027821|4.838639|7.377834|9.387811|26.033513|5.336923|6.988611|5.811336|20.889428|4.783912|4.938628|3.548554|2.526376|2.234952|2.980309|0.056027|3.257575|2.653980|0.146963|0.098893|0.217982|0.500000| |7.354434|4.815004|4.023890|4.318617|5.833669|9.400758|26.036464|4.588446|5.747179|5.184267|20.952474|5.030227|4.776227|3.522024|2.572061|2.330883|3.137121|0.059507|3.387211|2.693553|0.218126|0.113664|0.146743|0.318747|0.500000| |3.529728|4.453684|6.088049|5.393963|3.948773|3.373434|3.731910|8.158216|8.043935|14.821158|61.454998|10.189753|13.368131|25.938443|9.221940|5.858680|6.213967|0.103065|6.429046|6.676953|0.084017|0.116666|0.098073|0.071876|0.069320|0.500000| |3.040858|3.791145|3.947059|3.177010|2.690627|2.641338|3.063193|4.042634|4.492807|5.814569|36.533205|10.652792|7.072571|8.868534|8.595343|17.824449|12.239303|0.209197|8.013998|5.853525|0.079358|0.118738|0.066276|0.057433|0.060174|0.140787|0.500000| |3.956408|4.550336|5.169317|4.847263|4.130370|3.789360|4.297190|6.250065|6.430565|9.710438|34.071653|7.229199|6.844830|8.726210|8.503288|5.870757|8.330752|0.132446|12.557745|17.784282|0.096212|0.117007|0.102295|0.080268|0.079245|0.177372|0.123513|0.500000| 1312.935291 -6436.346515 2279.433124 -141.229957 -2985.208057 1670.193819 -1315.014239 2.001583 4038000000000009 4313642273F25BFF 42A1001E348E57AB 4106168000000001 37C5C72F9A248A00 42222DA80D4BFFFE