Version2.4 2021-05-07T04:51:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 08-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2=[NH+][C@H]([NH+]=c2cc1[N+](=O)[O-])SCC(=O)NC[C@@H]3CCCO3 C63393468 RHF 6-31G(d) (6D,7F) c1cc2=[NH+][C@H]([NH+]=c2cc1[N+](=O)[O-])SCC(=O)NC[C@@H]3CCCO3 C01[X(C14H18N4O4S1)] 117 C1 385 O=C(CS[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)[N+](=O)[O-])NC[C@@H]1CCCO1 O=C(CS[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)[N+](=O)[O-])NC[C@@H]1CCCO1 [O-][N+](=O)C1=CC2=[NH+][C@H](SCC(=O)NC[C@@H]3CCCO3)[NH+]=C2C=C1 InChIKey=FTLNWQBKWHONAH-IINYFYTJSA-P InChI=1S/C14H16N4O4S/c19-13(15-7-10-2-1-5-22-10)8-23-14-16-11-4-3-9(18(20)21)6-12(11)17-14/h3-4,6,10,14H,1-2,5,7-8H2,(H,15,19)/p+2/t10-,14+/m0/s1 InChI=1/C14H16N4O4S/c19-13(15-7-10-2-1-5-22-10)8-23-14-16-11-4-3-9(18(20)21)6-12(11)17-14/h3-4,6,10,14H,1-2,5,7-8H2,(H,15,19)/p+2/t10-,14+/m0/s1/fC14H18N4O4S/h15-17H/q+2 c1cc2=[NH+][C@H]([NH+]=c2cc1[N+](=O)[O-])SCC(=O)NC[C@@H]3CCCO3 C01[X(C14H18N4O4S1)] 117 C01 385 O=C(CS[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)[N+](=O)[O-])NC[C@@H]1CCCO1 [O][N]([O])C1=C[C]2[NH][C@@H]([NH][C]2[CH]=C1)SC[C]([NH]C[C@@H]1CCCO1)=O [O]N([O])C1=C[C]2N[C@@H](N[C]2C=C1)SCC(=O)NC[C@@H]3CCCO3 InChIKey=XXEZPCICBGUIEY-IINYFYTJSA-N InChI=1S/C14H18N4O4S/c19-13(15-7-10-2-1-5-22-10)8-23-14-16-11-4-3-9(18(20)21)6-12(11)17-14/h3-4,6,10,14,16-17H,1-2,5,7-8H2,(H,15,19)/t10-,14+/m0/s1 InChI=1/C14H18N4O4S/c19-13(15-7-10-2-1-5-22-10)8-23-14-16-11-4-3-9(18(20)21)6-12(11)17-14/h3-4,6,10,14,16-17H,1-2,5,7-8H2,(H,15,19)/t10-,14+/m0/s1/f/h15H 1995.0731372824 -1454.614648 1-A 13518.1210 88 297 385 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.25039 -20.87608 -20.87152 -20.73912 -20.71115 -16.13305 -16.04132 -16.03033 -15.78309 -11.72859 -11.72187 -11.69628 -11.66069 -11.62237 -11.61420 -11.59615 -11.57218 -11.53066 -11.43358 -11.42705 -11.41175 -11.36601 -11.35953 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71.3819 52.8706 104.9526 38.4185 132.0630 80.3004 143.1742 42.8024 67.3008 110.9607 84.0651 21.0808 38.6125 47.1591 34.2435 100.8864 37.3419 62.6621 38.8225 0.7358 0.7189 0.7489 0.6355 0.7229 0.7350 0.7479 0.7440 0.3596 0.7220 0.4168 0.6471 0.5544 0.5272 0.2819 0.4930 0.4641 0.3609 0.0838 0.6312 0.2662 0.3224 0.2571 0.6733 0.5359 0.7314 0.6589 0.3931 0.7463 0.7151 0.7481 0.7236 0.4392 0.6627 0.2530 0.1975 0.5860 0.7466 0.4004 0.6921 0.5405 0.2006 0.3799 0.4300 0.5869 0.1479 0.1839 0.3177 0.3722 0.1644 0.3081 0.2461 0.4198 0.7500 0.4355 0.4451 0.5405 0.3480 0.7061 0.7310 0.7271 0.5292 0.4694 0.3552 0.7115 0.2449 0.7066 0.5161 0.7364 0.6006 0.2364 0.3402 0.3337 0.7183 0.7487 0.7251 0.7500 0.7481 0.6397 0.5637 0.7002 0.5396 0.6367 0.5415 0.7228 0.3563 0.3305 0.1529 0.7432 0.6707 0.7454 0.6800 0.6946 0.1590 0.3449 0.2021 0.2343 0.3411 0.2277 0.6076 0.2065 0.4446 0.0340 0.1637 0.2631 0.6580 0.5731 0.2474 0.7493 0.7481 0.4485 0.4976 0.3094 0.1924 0.7111 0.5093 0.1214 0.8478 0.8365 0.8564 0.7771 0.8391 0.8473 0.8558 0.8532 0.5289 0.8385 0.5883 0.7858 0.7133 0.6904 0.4399 0.6604 0.6340 0.5304 0.1547 0.7739 0.4205 0.4876 0.4090 0.8047 0.6978 0.8449 0.7944 0.5644 0.8547 0.8339 0.8559 0.8397 0.6103 0.7972 0.4039 0.3299 0.7389 0.8549 0.5718 0.8180 0.7017 0.3342 0.5506 0.6014 0.7397 0.2577 0.3107 0.4822 0.5425 0.2824 0.4711 0.3949 0.5913 0.8571 0.6067 0.6160 0.7017 0.5164 0.8277 0.8446 0.8420 0.6922 0.6389 0.5242 0.8315 0.3935 0.8281 0.6809 0.8482 0.7504 0.3824 0.5076 0.5004 0.8360 0.8563 0.8406 0.8571 0.8559 0.7802 0.7209 0.8237 0.7009 0.7780 0.7026 0.8391 0.5254 0.4968 0.2653 0.8527 0.8029 0.8542 0.8096 0.8198 0.2744 0.5129 0.3362 0.3796 0.5086 0.3709 0.7559 0.3423 0.6155 0.0658 0.2814 0.4166 0.7937 0.7287 0.3967 0.8567 0.8559 0.6193 0.6645 0.4726 0.3227 0.8312 0.6749 0.2166 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 34 35 36 37 38 39 40 41 6 6 6 7 1 6 1 7 1 6 6 6 7 8 8 16 6 6 8 7 6 6 1 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 1.00783 14.00307 1.00783 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 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 1.00783 5154.8824 20599.8748 24039.3243 0.99983 -0.01825 0.00221 0.01825 0.99983 0.00095 -0.00222 -0.00091 1.00000 1 0.01680 0.00420 0.00360 0.35010 0.08761 0.07507 20.52 27.07 38.78 49.93 66.38 80.84 103.62 119.52 138.74 172.75 215.52 231.33 271.12 321.81 345.47 391.90 395.40 429.79 453.72 478.41 493.99 628.08 681.46 693.75 722.44 744.02 795.30 831.66 854.20 896.10 930.45 1004.56 1014.95 1045.10 1082.02 1096.48 1169.98 1174.94 1178.57 1242.34 1258.21 1276.43 1323.90 1332.04 1341.57 1351.67 1387.95 1390.17 1428.97 1432.55 1442.73 1467.97 1472.25 1476.57 1513.90 1551.71 1608.90 1625.02 1631.00 1646.34 1694.93 1712.16 1786.01 1822.13 1827.00 1836.87 1870.29 1896.64 1920.54 1933.38 1981.85 1985.15 1987.70 2004.25 2058.92 2077.13 2089.77 2097.28 2118.93 2142.00 2144.15 2161.11 2222.16 2228.33 2263.69 2307.50 2313.09 2331.94 2355.64 2371.73 2377.43 2420.53 2472.83 2515.45 2589.88 2613.43 2668.89 2770.37 2781.85 4641.17 4646.36 4653.08 4673.10 4673.65 4675.82 4676.77 4726.95 4745.76 4757.89 4767.00 4792.01 4911.03 4918.56 4932.13 5345.19 5369.13 5538.39 0.354350 0.374553 0.375497 0.299823 -1454.260298 -1454.240095 -1454.239151 -1454.314825 2.538118D-04 MUNgauss RevisionA2.1 retrievium 07-May-2021 DUDE c1cc2=[NH+][C@H]([NH+]=c2cc1[N+](=O)[O-])SCC(=O)NC[C@@H]3CCCO3 C63393468 RHF 6-31G(d) (6D,10F) C1 338.104877 |X|Y|Z| 48.516656 102.893043 24.020441 49.312000 19 6 7 8 16 14 3 1 1 |36.858105| |14.189200|36.858105| |8.097316|13.336237|36.858105| |5.289951|7.661742|14.867712|53.358707| |4.615570|6.689607|9.349049|25.700828|0.500000| |4.151004|5.130482|8.273795|17.748498|0.245210|36.858105| |3.667320|4.422645|6.430407|12.464405|0.207403|17.538146|0.500000| |4.730410|5.340928|8.547749|11.657518|0.165563|13.005912|0.254778|53.358707| |3.964260|4.230026|5.923514|8.110500|0.127946|8.807374|0.207750|25.672107|0.500000| |6.844947|7.502932|12.752944|11.658163|0.164824|8.291167|0.179046|20.328419|0.260007|36.858105| |7.626138|6.420642|7.455303|7.244976|0.117163|5.126370|0.122876|10.455574|0.186747|13.236527|36.858105| |12.885724|7.705317|6.892168|6.465582|0.110445|4.172732|0.102352|7.259661|0.129155|8.172039|14.285994|36.858105| |7.574472|5.055644|4.495801|4.725289|0.084579|3.182506|0.080626|5.322980|0.101286|5.144306|7.900046|12.897924|53.358707| |5.336351|4.036086|3.870205|4.254118|0.076049|3.005638|0.076870|5.133894|0.102238|4.696304|7.263980|8.433283|21.918542|73.516695| |7.155087|4.756551|3.958643|4.255366|0.078516|2.802006|0.071716|4.453645|0.084267|4.152704|5.527313|8.442946|21.901151|15.876371|73.516695| |3.161489|3.730077|5.032281|9.205610|0.170479|10.509294|0.226525|9.220370|0.170983|5.044415|3.735342|3.175990|3.515429|4.424582|4.127066|388.023441| |3.339835|3.858289|4.924765|7.865346|0.145843|6.709615|0.140399|7.845458|0.145356|4.926309|3.855935|3.352378|3.731588|4.672225|4.392501|74.012835|36.858105| |2.645509|2.969824|3.539512|5.515912|0.108799|4.595380|0.107681|5.502364|0.108388|3.539032|2.967602|2.652736|3.087557|3.918545|3.698781|51.595522|12.374951|36.858105| |2.386925|2.680715|3.196740|5.096067|0.102306|4.395881|0.108544|5.095180|0.102320|3.199981|2.683081|2.394578|2.809749|3.585816|3.376022|52.889418|8.140324|15.833472|73.516695| |2.487580|2.729034|3.108705|4.612722|0.091645|3.631227|0.086653|4.590947|0.090924|3.103090|2.720510|2.490725|2.964393|3.768188|3.588689|34.855382|7.846692|14.432475|14.970088|53.358707| |2.093089|2.263561|2.514560|3.697664|0.074603|2.892337|0.071776|3.684578|0.074152|2.511223|2.258228|2.095361|2.553760|3.269725|3.125637|26.718501|4.975752|7.747757|11.755350|17.721316|36.858105| |2.009497|2.158318|2.323830|3.352574|0.068493|2.520827|0.062888|3.239844|0.064397|2.277453|2.085775|1.982945|2.446109|3.109302|3.037306|21.888759|4.002187|5.268523|8.064238|10.702694|12.504784|36.858105| |2.042892|2.223302|2.378245|3.465810|0.072111|2.556655|0.063897|3.220839|0.063137|2.276602|2.065362|1.981363|2.428648|3.057234|3.035032|22.125599|3.984049|5.110833|7.941996|9.508319|8.913129|17.559215|0.500000| |1.736120|1.840212|1.959414|2.802527|0.057264|2.113855|0.053784|2.747858|0.055247|1.936838|1.803418|1.722997|2.161918|2.768838|2.699528|17.909923|3.067891|3.842515|6.316357|6.818564|7.440913|12.389674|0.242192|36.858105| 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|8.971467|17.746260|8.712046|9.067409|0.186354|4.466247|0.110401|5.873006|0.098071|5.411081|4.714869|5.500953|5.590210|5.974473|7.252307|24.503766|3.548965|2.820958|4.565193|3.558361|2.196510|2.124335|0.061638|1.815515|1.753515|1.958635|3.965046|0.213838|0.500000| |5.470546|4.714670|5.376512|5.846389|0.097716|4.449630|0.110152|9.035342|0.186208|8.615415|17.740552|8.988296|9.802704|14.411122|8.881700|24.502128|3.539814|2.813807|4.564940|3.537202|2.186230|2.007718|0.054606|1.754891|1.765345|1.930652|3.821423|0.123075|0.103476|0.500000| |3.673102|4.392989|5.457535|8.666976|0.167749|6.253555|0.131300|7.204876|0.126937|4.946399|3.879687|3.518694|3.868912|4.727587|4.623240|55.378722|17.601129|8.769195|11.091285|9.484439|4.600115|4.000833|0.115132|3.031643|2.801025|3.166719|7.292387|0.087873|0.114609|0.095751|0.500000| 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