Version2.4 2021-07-01T11:23:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C(CC(=O)[O-])CNC(=O)CCC(=O)[O-] C03175559 RHF 6-31G(d) (6D,7F) C(CC(=O)[O-])CNC(=O)CCC(=O)[O-] CS[SG(C8H1N1O5),X(H10)] 42 CS 232 O=C(CCC(=O)[O-])NCCCC(=O)[O-] O=C(CCC(=O)[O-])NCCCC(=O)[O-] [O-]C(=O)CCCNC(=O)CCC([O-])=O InChIKey=PNHYKKAJFIBZJI-UHFFFAOYSA-L InChI=1S/C8H13NO5/c10-6(3-4-8(13)14)9-5-1-2-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14)/p-2 InChI=1/C8H13NO5/c10-6(3-4-8(13)14)9-5-1-2-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14)/p-2/fC8H11NO5/h9H/q-2 C(CC(=O)[O-])CNC(=O)CCC(=O)[O-] CS[SG(C8H1N1O5),X(H10)] 42 CS 232 O=C(CCC(=O)[O-])NCCCC(=O)[O-] O=C(CC[C]([O])[O])NCCC[C]([O])[O] [O][C]([O])CCCNC(=O)CC[C]([O])[O] InChIKey=MDMFOKMHROAEQS-UHFFFAOYSA-N InChI=1S/C8H11NO5/c10-6(3-4-8(13)14)9-5-1-2-7(11)12/h1-5H2,(H,9,10) InChI=1/C8H11NO5/c10-6(3-4-8(13)14)9-5-1-2-7(11)12/h1-5H2,(H,9,10)/f/h9H 814.4982996272 -738.1415204 1-A' 6594.7172 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60.1778 80.3914 126.5125 39.4740 98.7288 56.8532 78.2004 107.0751 1.9245 2.4483 33.8354 0.7500 0.7500 0.7500 0.7500 0.7500 0.7257 0.7500 0.7500 0.7494 0.7500 0.1533 0.3762 0.7215 0.7318 0.7500 0.6323 0.4988 0.7233 0.7500 0.7500 0.7500 0.7487 0.7377 0.6640 0.7500 0.7500 0.7500 0.0935 0.1249 0.1750 0.6757 0.5786 0.7500 0.2550 0.7500 0.1518 0.7500 0.7325 0.7500 0.2568 0.3010 0.7500 0.7500 0.7500 0.4881 0.6168 0.5830 0.6909 0.7447 0.7435 0.7335 0.7261 0.6971 0.7412 0.4988 0.7478 0.6291 0.3704 0.1151 0.7500 0.0775 0.1161 0.0996 0.0781 0.7500 0.7500 0.7500 0.7500 0.1789 0.8571 0.8571 0.8571 0.8571 0.8571 0.8411 0.8571 0.8571 0.8568 0.8571 0.2658 0.5467 0.8382 0.8451 0.8571 0.7747 0.6656 0.8394 0.8571 0.8571 0.8571 0.8563 0.8491 0.7981 0.8571 0.8571 0.8571 0.1710 0.2221 0.2978 0.8065 0.7331 0.8571 0.4064 0.8571 0.2635 0.8571 0.8456 0.8571 0.4086 0.4627 0.8571 0.8571 0.8571 0.6560 0.7630 0.7366 0.8172 0.8537 0.8529 0.8463 0.8413 0.8215 0.8514 0.6656 0.8557 0.7723 0.5405 0.2065 0.8571 0.1439 0.2080 0.1812 0.1449 0.8571 0.8571 0.8571 0.8571 0.3035 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 6 6 6 8 8 6 7 6 8 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 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 699.5039 11287.4542 11933.0197 0.86735 -0.49770 0.00000 0.49770 0.86735 0.00000 0.00000 -0.00000 1.00000 1 0.12382 0.00767 0.00726 2.58003 0.15989 0.15124 22.06 33.24 53.31 66.31 70.22 129.29 152.89 179.41 238.11 270.86 338.18 406.09 531.95 591.91 625.87 798.94 857.05 886.00 912.16 943.20 1003.46 1080.08 1163.63 1171.61 1282.35 1380.91 1405.24 1416.29 1475.88 1601.21 1626.92 1645.83 1687.51 1727.43 1742.54 1825.68 1879.51 1886.58 1962.99 2013.46 2029.76 2046.27 2052.88 2120.97 2182.99 2226.42 2227.30 2238.68 2309.51 2324.34 2328.75 2355.36 2411.12 2427.21 2711.17 2720.16 2771.51 4560.23 4591.07 4609.54 4617.16 4618.50 4629.06 4633.91 4646.29 4679.42 4681.89 5591.44 0.206522 0.220501 0.221445 0.160310 -737.934998 -737.921019 -737.920075 -737.981210 2.050478D-04 MUNgauss RevisionA2.1 retrievium 01-Jul-2021 DUDE C(CC(=O)[O-])CNC(=O)CCC(=O)[O-] C03175559 RHF 6-31G(d) (6D,10F) Cs 201.063723 |X|Y|Z| 21.049120 77.869388 9.380345 24.866033 0 |36.858105| |12.476248|36.858105| |7.294936|12.233906|36.858105| |6.839804|8.002983|15.442002|73.516695| |5.147799|8.102830|15.415273|15.178887|73.516695| |12.468914|7.484979|4.805096|7.871989|6.918127|36.858105| |7.742879|4.980110|3.756340|6.611549|5.526153|13.109787|53.358707| |5.072489|3.805660|3.000498|5.236817|4.608937|7.703961|19.133964|36.858105| |4.453237|3.615008|2.825131|4.795534|4.451522|6.833283|11.601079|15.772754|73.516695| |3.929731|3.049541|2.556628|4.598646|3.965928|5.000418|10.706684|12.516445|14.013263|36.858105| |3.051954|2.518652|2.151794|3.830747|3.422829|3.777056|6.856570|7.402261|11.769255|12.502281|36.858105| |2.565755|2.156622|1.901372|3.434092|3.045136|2.987123|5.177455|4.803984|7.659447|7.365323|12.247699|36.858105| |2.603722|2.165154|1.935686|3.551857|3.078327|2.937614|5.141747|4.462493|6.773247|6.926132|8.000388|15.413730|73.516695| |2.234689|1.926461|1.711249|3.070422|2.774856|2.579566|4.267118|3.870872|6.574276|5.171699|8.098753|15.419776|15.184239|73.516695| |17.534395|8.882509|6.722482|12.483384|8.514119|8.847677|9.613406|4.764076|7.262866|3.887334|3.004696|2.570230|4.705487|3.962198|0.500000| |17.534395|8.882509|6.722482|12.483384|8.514119|8.847677|9.613406|4.764076|7.262866|3.887334|3.004696|2.570230|4.705487|3.962198|0.304956|0.500000| |8.817210|17.482482|8.856563|10.990456|13.022584|6.850817|6.284131|3.677787|6.402888|2.931719|2.464753|2.103200|3.718147|3.365557|0.210898|0.173489|0.500000| |8.817210|17.482482|8.856563|10.990456|13.022584|6.850817|6.284131|3.677787|6.402888|2.931719|2.464753|2.103200|3.718147|3.365557|0.173489|0.210898|0.305284|0.500000| |8.818612|6.835641|4.477985|7.142164|6.711389|17.540540|12.462024|6.894458|12.175914|4.571786|3.630791|2.867099|4.936273|4.469997|0.173262|0.210672|0.170158|0.205113|0.500000| |8.818612|6.835641|4.477985|7.142164|6.711389|17.540540|12.462024|6.894458|12.175914|4.571786|3.630791|2.867099|4.936273|4.469997|0.210672|0.173262|0.205113|0.170158|0.304181|0.500000| |7.521166|4.712176|3.770269|6.964825|5.456755|9.024284|26.089304|9.392359|10.890236|7.573454|4.736656|3.805853|7.062438|5.491169|0.210062|0.210062|0.118221|0.118221|0.187547|0.187547|0.500000| |3.890218|3.003867|2.561839|4.676406|3.955230|4.695548|9.745685|8.939676|10.894758|17.538589|8.868428|6.785383|12.684822|8.558106|0.112424|0.105533|0.080909|0.078226|0.113722|0.122511|0.211995|0.500000| |3.890218|3.003867|2.561839|4.676406|3.955230|4.695548|9.745685|8.939676|10.894758|17.538589|8.868428|6.785383|12.684822|8.558106|0.105533|0.112424|0.078226|0.080909|0.122511|0.113722|0.211995|0.307346|0.500000| |2.934700|2.465205|2.099438|3.702621|3.365298|3.657991|6.350552|6.755700|11.958793|8.834704|17.535847|8.830912|10.970516|12.949733|0.078270|0.080968|0.066721|0.068368|0.102080|0.096814|0.118783|0.173505|0.210335|0.500000| |2.934700|2.465205|2.099438|3.702621|3.365298|3.657991|6.350552|6.755700|11.958793|8.834704|17.535847|8.830912|10.970516|12.949733|0.080968|0.078270|0.068368|0.066721|0.096814|0.102080|0.118783|0.210335|0.173505|0.306528|0.500000| 737.141662 -3394.870005 1199.123825 -94.035363 -1552.639881 814.498358 -738.141523 2.001356 BBC79CA100000000 4217FF95E4000000 41ACFAAB56F1826A 0 0 0