Version2.4 2021-04-27T05:58:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 12-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(cc(c1)S(=O)(=O)N)C(=O)[O-] C19408079 RHF 6-31G(d) (6D,7F) Cc1cc(cc(c1)S(=O)(=O)N)C(=O)[O-] C01[X(C8H8N1O4S1)] 60 C1 230 Cc1cc(cc(c1)S(=O)(=O)N)C(=O)[O-] Cc1cc(cc(c1)S(=O)(=O)N)C(=O)[O-] Cc1cc(cc(c1)[S](N)(=O)=O)C([O-])=O InChIKey=PCGCBESREFKAEG-UHFFFAOYSA-M InChI=1S/C8H9NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13)/p-1 InChI=1/C8H9NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13)/p-1/fC8H8NO4S/h9H2/q-1 Cc1cc(cc(c1)S(=O)(=O)N)C(=O)[O-] C01[X(C8H8N1O4S1)] 60 C01 230 Cc1cc(cc(c1)S(=O)(=O)N)C(=O)[O-] C[C]1[CH][C]([CH][C]([CH]1)S(=O)(=O)N)[C](=O)=O C[C]1[CH][C]([CH][C]([CH]1)[S](N)(=O)=O)[C](=O)=O InChIKey=YPCYRLJRHMCDGG-UHFFFAOYSA-N InChI=1S/C8H8NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H2,9,12,13) InChI=1/C8H8NO4S/c1-5-2-6(8(10)11)4-7(3-5)14(9,12)13/h2-4H,1H3,(H2,9,12,13)/f/h9H2 1013.6233370981 -1058.9948726 1-A 3428.5091 56 174 230 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.10374 -20.45147 -20.44825 -20.30753 -20.30744 -15.50456 -11.15480 -11.15252 -11.13707 -11.13480 -11.13194 -11.12351 -11.11338 -11.09793 -9.07646 -6.76266 -6.76238 -6.76117 -1.37282 -1.24608 -1.19818 -1.12496 -1.09516 -1.05553 -0.95324 -0.91789 -0.84099 -0.79506 -0.71652 -0.68809 -0.63636 -0.60675 -0.59393 -0.55897 -0.55057 -0.54415 -0.51977 -0.48513 -0.46999 -0.46509 -0.44847 -0.43722 -0.41817 -0.40789 -0.40458 -0.39887 -0.39099 -0.37688 -0.36861 -0.35371 -0.34163 -0.23002 -0.22409 -0.21711 -0.21359 -0.20441 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.22179 0.25061 0.30441 0.34127 0.35602 0.37207 0.38180 0.40049 0.41320 0.42863 0.43588 0.44639 0.45405 0.46194 0.48069 0.51624 0.54214 0.57278 0.60755 0.61332 0.62922 0.65204 0.67495 0.68564 0.69907 0.72292 0.73483 0.78902 0.83709 0.84783 0.86883 0.87674 0.89758 0.91305 0.91778 0.92968 0.95338 0.97272 0.98404 0.99774 1.00053 1.01856 1.03657 1.06371 1.07037 1.10016 1.10937 1.11469 1.11947 1.13824 1.16007 1.16550 1.18754 1.19168 1.20530 1.21435 1.23364 1.23613 1.25131 1.25346 1.28632 1.29080 1.29956 1.31707 1.32630 1.33467 1.34567 1.36974 1.39342 1.40356 1.42149 1.45710 1.47097 1.48809 1.50821 1.54337 1.56054 1.56708 1.58324 1.59883 1.61373 1.61966 1.63307 1.67587 1.69981 1.71521 1.73739 1.74413 1.76786 1.77533 1.79715 1.83073 1.85379 1.87067 1.87297 1.89079 1.94507 1.94951 1.97436 2.02826 2.13712 2.13861 2.15715 2.19012 2.19222 2.20296 2.22080 2.23180 2.24722 2.26667 2.27424 2.29074 2.29214 2.30708 2.33547 2.34601 2.38708 2.41757 2.43045 2.44081 2.45738 2.47429 2.49419 2.52158 2.55768 2.56632 2.57400 2.58511 2.61588 2.63237 2.64587 2.65548 2.70361 2.73240 2.74946 2.76676 2.77052 2.79434 2.81086 2.84586 2.86102 2.89898 3.03004 3.06730 3.11418 3.14598 3.15513 3.21728 3.24085 3.27635 3.29226 3.32354 3.35619 3.37474 3.46993 3.50430 3.54800 3.72259 3.73481 3.95393 4.23098 4.42808 4.47048 4.51773 4.56627 4.65097 4.68347 4.69736 4.76400 4.88382 4.93199 5.04296 5.13187 5.28744

11.59740 -9.2526 6.7781 2.9956 11.8544 |XX|YY|ZZ|XY|XZ|YZ| -148.0887 -107.3739 -90.6389 25.3801 -11.2736 -5.3691

|XX|YY|ZZ|XY|XZ|YZ| -32.7215 7.9933 24.7283 25.3801 -11.2736 -5.3691

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -184.4446 40.1688 1.4291 -42.8494 54.1602 34.2484 -5.4267 -12.5269 10.6000 14.7229

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27.287550 6 6 6

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