Version2.4 2021-04-30T11:55:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(sc(n1)[N-]S(=O)(=O)C2CCOCC2)C#CC[NH3+] C50200391 RHF 6-31G(d) (6D,7F) c1c(sc(n1)[N-]S(=O)(=O)C2CCOCC2)C#CC[NH3+] C01[X(C11H15N3O3S2)] 96 C1 323 [NH3+]CC#Cc1cnc(s1)[N-]S(=O)(=O)C1CCOCC1 [NH3+]CC#Cc1cnc(s1)[N-]S(=O)(=O)C1CCOCC1 [NH3+]CC#Cc1sc([N-][S](=O)(=O)C2CCOCC2)nc1 InChIKey=HOGWPTQBISPCJH-UHFFFAOYSA-O InChI=1S/C11H14N3O3S2/c12-5-1-2-9-8-13-11(18-9)14-19(15,16)10-3-6-17-7-4-10/h8,10H,3-7,12H2/q-1/p+1 InChI=1/C11H14N3O3S2/c12-5-1-2-9-8-13-11(18-9)14-19(15,16)10-3-6-17-7-4-10/h8,10H,3-7,12H2/q-1/p+1/fC11H15N3O3S2/h12H/q c1c(sc(n1)[N-]S(=O)(=O)C2CCOCC2)C#CC[NH3+] C01[X(C11H15N3O3S2)] 96 C01 323 [NH3+]CC#Cc1cnc(s1)[N-]S(=O)(=O)C1CCOCC1 [NH3]CC[C][C]1[CH][N][C]([N][S]([O])([O])C2CCOCC2)S1 [NH3]CCC[C]1[CH][N][C]([N][S]([O])([O])C2CCOCC2)S1 InChIKey=GWKMHWSKJDHKPI-UHFFFAOYSA-N InChI=1S/C11H19N3O3S2/c12-5-1-2-9-8-13-11(18-9)14-19(15,16)10-3-6-17-7-4-10/h8,10H,1-7H2,12H3 InChI=1/C11H19N3O3S2/c12-5-1-2-9-8-13-11(18-9)14-19(15,16)10-3-6-17-7-4-10/h8,10H,1-7H2,12H3 1699.0300864807 -1607.9976575 1-A 10179.2635 79 244 323 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.12767 -91.93682 -20.52754 -20.47464 -20.47461 -15.78943 -15.51444 -15.50258 -11.39815 -11.32073 -11.28536 -11.27381 -11.24551 -11.24333 -11.24295 -11.23454 -11.21528 -11.18928 -11.18752 -9.10022 -8.94741 -6.78623 -6.78611 -6.78508 -6.62988 -6.62909 -6.62692 -1.40875 -1.39522 -1.35457 -1.26765 -1.26702 -1.16665 -1.12468 -1.06702 -1.06346 -1.00389 -0.99750 -0.95597 -0.89092 -0.87635 -0.87134 -0.84110 -0.81739 -0.80567 -0.75225 -0.74565 -0.71655 -0.69656 -0.68887 -0.67919 -0.65153 -0.62507 -0.61660 -0.60716 -0.60287 -0.58524 -0.57617 -0.55779 -0.54517 -0.54336 -0.51154 -0.48434 -0.48128 -0.47738 -0.47055 -0.46666 -0.43791 -0.43119 -0.42427 -0.41031 -0.40296 -0.40001 -0.39658 -0.37064 -0.36883 -0.35963 -0.34734 -0.24604 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06933 0.11527 0.14862 0.15629 0.16581 0.18527 0.19989 0.20754 0.26122 0.26331 0.26668 0.29287 0.29809 0.30879 0.31080 0.32660 0.33118 0.34260 0.34480 0.35355 0.36145 0.36785 0.37074 0.37594 0.38230 0.38764 0.39797 0.41592 0.42874 0.46412 0.47167 0.47588 0.48828 0.49175 0.50021 0.52054 0.53879 0.54329 0.56089 0.56639 0.60669 0.64128 0.66227 0.66658 0.67254 0.68354 0.68955 0.70817 0.71344 0.74366 0.76082 0.77936 0.78428 0.78802 0.79167 0.80218 0.81099 0.82171 0.83043 0.84549 0.86232 0.87453 0.87883 0.90005 0.91090 0.91747 0.92199 0.93542 0.94950 0.95459 0.96703 0.99967 1.00781 1.00983 1.02031 1.02282 1.02976 1.03488 1.04326 1.05805 1.06408 1.08158 1.08312 1.09885 1.10653 1.10903 1.13074 1.13322 1.13805 1.15024 1.15537 1.16398 1.17018 1.18513 1.19171 1.19892 1.20870 1.21216 1.21685 1.22367 1.23262 1.23632 1.24881 1.26163 1.26980 1.28289 1.30158 1.31093 1.31559 1.32861 1.34094 1.34711 1.35964 1.38031 1.40699 1.41935 1.42323 1.42951 1.45544 1.46777 1.49253 1.51346 1.57418 1.59464 1.61778 1.62154 1.63048 1.63870 1.64417 1.65504 1.67266 1.68749 1.69900 1.70856 1.72163 1.74146 1.76413 1.77785 1.79625 1.79944 1.80824 1.84634 1.86941 1.88454 1.91186 1.92618 1.92809 1.94144 1.98065 1.99804 2.00480 2.02648 2.06457 2.07118 2.08905 2.09639 2.12419 2.13612 2.14470 2.15510 2.17897 2.19017 2.19892 2.20304 2.21257 2.23970 2.25456 2.26392 2.28883 2.31226 2.32130 2.32859 2.33640 2.35944 2.37046 2.37512 2.39715 2.40847 2.43660 2.45102 2.47358 2.50844 2.51571 2.52661 2.53865 2.54233 2.55755 2.56025 2.57499 2.58611 2.60490 2.61763 2.65217 2.67390 2.68449 2.73850 2.76142 2.77716 2.79441 2.79933 2.81012 2.81371 2.84121 2.87017 2.88029 2.88895 2.91562 2.98015 3.00370 3.02479 3.07997 3.09283 3.12579 3.16272 3.18933 3.19578 3.23962 3.30526 3.31695 3.34429 3.35354 3.40559 3.49390 3.55498 3.89801 4.04006 4.39527 4.41364 4.44744 4.47738 4.51346 4.53468 4.54896 4.60968 4.68063 4.69634 4.71860 4.78007 4.81398 4.88895 4.97902 5.00799 5.05744 5.30461 8.58159 26.9119 4.5214 -6.5317 28.0599 |XX|YY|ZZ|XY|XZ|YZ| 52.1359 -134.7043 -124.9803 0.4313 -29.6250 -1.4040 |XX|YY|ZZ|XY|XZ|YZ| 121.3188 -65.5214 -55.7975 0.4313 -29.6250 -1.4040 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 1591.9574 19.3106 -29.2211 32.2595 14.5345 -300.4951 57.9509 10.7686 -1.2563 -16.1918 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -981.9546 -998.3862 -444.9224 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301.05549 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 88 89 90 91 92 93 94 95 96 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 19.4613 30.0594 37.3393 51.5881 66.2068 76.0026 96.4223 114.5076 135.0693 159.8896 212.9522 234.9887 239.1689 254.2866 273.3908 292.1290 331.0120 355.4868 388.8899 411.8875 456.9642 475.8730 509.4758 512.6941 548.8350 556.8954 583.1927 600.9381 607.8499 674.0844 687.4986 738.2057 765.8932 802.9929 840.7950 871.0708 905.7274 913.8807 920.1245 970.2551 997.7102 998.4997 1012.9967 1079.1592 1092.0211 1110.6094 1139.3303 1150.6450 1186.6526 1207.3165 1211.8650 1244.1714 1265.5767 1294.6021 1308.2295 1349.1326 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30.6014 82.7233 80.4068 13.4691 2.1759 8.7098 16.6619 503.9255 35.2267 509.4583 95.4313 1.1872 15.4130 32.9536 80.8360 385.1030 7.9054 150.1882 215.8418 42.6359 203.1361 78.8461 11.4101 683.6230 77.8100 203.3773 622.6226 108.8687 14.0887 114.0319 1.5988 4.4034 259.4723 6.2858 14.7853 14.2945 756.3512 76.1841 1414.0553 6.5319 255.8660 1250.2284 99.7582 0.1852 1.3426 911.1924 56.3056 39.6064 2104.9176 20.8603 134.9857 6.0774 6.2002 11.3367 43.9800 88.6745 59.5195 13.3004 35.5026 3.2232 20.5568 36.2542 45.4318 109.8906 1.3243 1.6323 4.7013 1.9004 2.2709 6.3505 1.3616 0.1893 0.2020 0.7521 5.1184 5.1661 4.2996 0.4490 6.0785 3.2343 13.2472 2.0237 0.1878 84.9291 18.9560 73.9462 1.2919 6.5748 15.6576 4.6183 1.8405 38.0625 46.3205 3.2808 20.6038 563.1796 1.2931 41.4636 7.8354 24.9329 3.6108 2.4318 5.7147 50.9792 2.8247 22.1579 68.1872 3.4972 0.3600 22.0255 10.5539 67.6345 0.8249 43.3552 47.7192 12.3515 54.9497 4.0495 7.5481 331.7786 6.2142 45.9986 122.6525 10.4643 6.8283 26.0743 10.0366 6.9063 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1658.5688 16999.2929 17736.8297 0.99999 -0.00298 -0.00238 0.00298 0.99999 0.00243 0.00238 -0.00244 0.99999 1 0.05222 0.00510 0.00488 1.08813 0.10617 0.10175 28.00 43.25 53.72 74.22 95.26 109.35 138.73 164.75 194.33 230.05 306.39 338.10 344.11 365.86 393.35 420.31 476.25 511.47 559.53 592.61 657.47 684.68 733.02 737.65 789.65 801.25 839.08 864.62 874.56 969.86 989.16 1062.11 1101.95 1155.33 1209.72 1253.28 1303.14 1314.87 1323.85 1395.98 1435.48 1436.62 1457.48 1552.67 1571.17 1597.92 1639.24 1655.52 1707.33 1737.06 1743.60 1790.09 1820.88 1862.64 1882.25 1941.10 1995.90 2004.63 2006.57 2015.02 2049.47 2060.10 2083.47 2106.10 2156.91 2187.64 2197.25 2219.03 2237.36 2268.72 2329.38 2345.50 2346.81 2362.33 2366.93 2381.75 2402.18 2486.81 2597.28 2625.58 3410.33 4534.84 4550.98 4656.89 4664.77 4670.52 4702.87 4713.07 4718.83 4733.78 4742.45 4786.24 4861.99 5214.83 5386.77 5395.26 0.288036 0.306001 0.306946 0.238599 -1607.709622 -1607.691656 -1607.690712 -1607.759058 2.292336D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1c(sc(n1)[N-]S(=O)(=O)C2CCOCC2)C#CC[NH3+] C50200391 RHF 6-31G(d) (6D,10F) C1 301.055485 |X|Y|Z| 27.473610 19.036915 95.190797 36.787682 13 6 7 8 16 8 2 1 2 |36.858105| |13.771362|36.858105| |7.469332|10.786961|388.023441| |8.682715|7.685614|76.258320|36.858105| |14.526654|8.196576|51.885110|14.192173|53.358707| |5.526417|5.108215|51.445802|14.793107|10.901927|53.358707| |4.447412|3.838745|32.393452|7.509680|8.676546|15.922835|388.023441| |4.237395|3.584069|28.372489|6.073935|7.946840|10.212954|94.008330|73.516695| |4.265158|3.587036|28.299232|6.090239|8.048795|10.170533|94.062484|13.726101|73.516695| |3.239743|3.012957|26.282081|4.945872|5.588027|9.970590|75.681006|13.027676|12.938597|36.858105| |2.719796|2.499358|20.538783|3.699136|4.542893|6.513656|49.747277|11.119822|10.634366|12.428874|36.858105| |2.286002|2.160882|17.820176|3.002782|3.671217|5.092104|33.105265|7.570701|7.447569|7.636071|12.493771|36.858105| |2.217266|2.125746|17.715668|2.911916|3.519814|4.906436|29.983452|6.433908|7.119495|6.658028|7.857675|13.606400|73.516695| |2.430922|2.372229|20.544967|3.333728|3.869650|5.795776|32.866545|6.651297|7.549480|7.641954|6.655761|8.139701|24.184232|36.858105| |2.995259|2.874604|25.523706|4.442965|4.968518|8.407824|48.893144|8.571082|10.961186|12.452710|7.597482|6.654339|13.965515|12.490273|36.858105| |7.710013|13.809649|48.339168|4.952045|7.143891|5.108756|21.366184|5.102033|5.082877|2.482057|2.118451|1.873919|3.292285|2.047417|2.402131|36.858105| |5.295265|7.362248|34.893203|3.773206|5.390187|4.139750|17.949257|4.334048|4.310712|2.149268|1.868886|1.678281|2.956919|1.825360|2.096680|15.768160|36.858105| |3.846946|4.772293|26.041930|2.959526|4.191058|3.395259|15.165851|3.710030|3.651796|1.861988|1.647223|1.498934|2.640635|1.616399|1.820418|7.271952|13.326373|36.858105| |3.512962|4.199248|24.049137|2.797017|3.939255|3.257632|14.691534|3.679088|3.472743|1.816344|1.617195|1.475073|2.572085|1.565465|1.748371|5.718567|7.829786|12.214421|53.358707| |2.968807|3.436678|20.483391|2.436678|3.418610|2.894732|13.253612|3.327797|3.147198|1.660080|1.492224|1.371466|2.393709|1.449899|1.603075|4.416907|5.715215|8.745252|25.648294|0.500000| |3.779381|4.352644|24.084164|2.897922|4.186294|3.348676|15.256054|3.875526|3.601063|1.861043|1.663732|1.506045|2.607040|1.577835|1.769806|5.759211|7.249374|9.004504|25.680767|0.321697|0.500000| |3.547050|4.364486|26.150911|2.947052|4.041154|3.444409|15.295562|3.827154|3.562225|1.904350|1.682100|1.537739|2.679600|1.640572|1.830611|5.767294|7.263483|9.010322|25.676155|0.321692|0.326760|0.500000| |17.703378|8.828481|37.680785|5.967123|12.604733|5.906156|27.119396|6.700520|6.754114|2.847623|2.477405|2.096592|3.603541|2.182657|2.634494|6.826703|5.140569|3.863731|4.795555|0.083325|0.108049|0.095514|0.500000| |3.170628|3.022768|27.054393|4.862358|5.349792|9.690908|58.553724|12.231083|9.736817|17.556510|8.841376|6.828636|10.288087|6.826571|8.834326|2.504930|2.174361|1.891239|2.542352|0.047414|0.053081|0.054936|0.076929|0.500000| |2.702149|2.459403|19.811558|3.571518|4.499329|6.084136|46.342158|12.547331|9.485370|8.798367|17.583574|8.844110|10.109751|4.972851|5.516124|2.093066|1.850663|1.637910|2.212117|0.041695|0.046750|0.046948|0.069018|0.215588|0.500000| |2.697140|2.442321|19.573668|3.546838|4.503351|6.022542|46.982120|10.158093|11.997161|8.852921|17.563444|8.887874|12.483778|5.807944|6.829447|2.075377|1.834067|1.616178|2.142206|0.040383|0.045029|0.045130|0.069088|0.173906|0.301660|0.500000| |2.228514|2.134206|17.777362|2.930479|3.542618|4.949899|30.494672|7.252869|6.542403|6.837336|8.826668|17.456617|16.559850|7.251493|5.802221|1.860249|1.671008|1.498503|2.023893|0.038450|0.042113|0.043309|0.056589|0.200359|0.214979|0.173697|0.500000| |2.080305|1.957675|15.762802|2.626603|3.297560|4.297632|27.785550|6.627249|6.539376|5.530869|8.822376|17.602901|16.949616|5.873815|4.972164|1.717130|1.550211|1.395156|1.872204|0.035689|0.039076|0.039649|0.053748|0.139558|0.209796|0.215980|0.301321|0.500000| |2.368044|2.346726|20.620215|3.250192|3.727484|5.620264|30.293059|6.402445|6.613011|6.839415|5.802455|7.251175|16.560217|17.455655|8.821203|2.037670|1.822870|1.621342|2.155832|0.040795|0.044239|0.046432|0.058866|0.200210|0.130168|0.133500|0.216864|0.147742|0.500000| |2.274374|2.243173|19.265396|3.025386|3.550645|5.054654|27.543570|5.628009|6.657628|5.534313|4.972960|5.874282|16.950345|17.601221|8.820597|1.959986|1.761025|1.566681|2.050482|0.038883|0.041949|0.043744|0.057045|0.139507|0.109189|0.130189|0.147744|0.132508|0.301336|0.500000| |2.981617|2.810969|24.030706|4.229775|4.942797|7.526813|46.267969|8.038960|12.509098|8.871929|6.834897|5.809267|12.480634|8.882967|17.575908|2.356403|2.060985|1.788519|2.315257|0.043377|0.047898|0.049030|0.073771|0.173948|0.139670|0.201070|0.133539|0.130207|0.173617|0.215767|0.500000| |3.219657|3.184879|29.884384|4.993699|5.281809|9.570465|45.140241|7.951256|9.882233|8.808109|5.515167|4.972565|10.111028|8.848784|17.585010|2.638439|2.285476|1.966379|2.552944|0.047541|0.052372|0.054892|0.077089|0.215291|0.123368|0.139552|0.130179|0.109184|0.214989|0.209907|0.301601|0.500000| |3.341294|4.148858|24.417494|2.733850|3.768338|3.198511|14.259817|3.456817|3.435108|1.783220|1.577328|1.449480|2.570984|1.579794|1.764260|5.857315|9.010400|17.620135|12.280278|0.216775|0.179624|0.219396|0.091224|0.050426|0.043351|0.042920|0.040339|0.037469|0.044155|0.042802|0.048059|0.053191|0.500000| 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