Version2.4 2021-04-29T23:26:20Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(cccc1F)n2c(nnc2[S-])c3cccs3 C05796807 RHF 6-31G(d) (6D,7F) Cc1c(cccc1F)n2c(nnc2[S-])c3cccs3 C01[X(C13H9F1N3S2)] 78 C1 311 [S-]c1nnc(n1c1cccc(c1C)F)c1cccs1 [S-]c1nnc(n1c1cccc(c1C)F)c1cccs1 Cc1c(F)cccc1n2c([S-])nnc2c3sccc3 InChIKey=UJGQSOWZGOKVTB-UHFFFAOYSA-M InChI=1S/C13H10FN3S2/c1-8-9(14)4-2-5-10(8)17-12(15-16-13(17)18)11-6-3-7-19-11/h2-7H,1H3,(H,16,18)/p-1 InChI=1/C13H10FN3S2/c1-8-9(14)4-2-5-10(8)17-12(15-16-13(17)18)11-6-3-7-19-11/h2-7H,1H3,(H,16,18)/p-1/fC13H9FN3S2/q-1 Cc1c(cccc1F)n2c(nnc2[S-])c3cccs3 C01[X(C13H9F1N3S2)] 78 C01 311 [S-]c1nnc(n1c1cccc(c1C)F)c1cccs1 S[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][C]([C]1C)F)C1=[CH][CH]=CS1 C[C]1[C](F)[CH][CH][CH][C]1N2[C](S)[N][N][C]2c3sccc3 InChIKey=UJGQSOWZGOKVTB-UHFFFAOYSA-N InChI=1S/C13H10FN3S2/c1-8-9(14)4-2-5-10(8)17-12(15-16-13(17)18)11-6-3-7-19-11/h2-7H,1H3,(H,16,18) InChI=1/C13H10FN3S2/c1-8-9(14)4-2-5-10(8)17-12(15-16-13(17)18)11-6-3-7-19-11/h2-7H,1H3,(H,16,18)/f/h18H 1650.3402983607 -1555.3369322 1-A 5268.7078 75 236 311 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.87816 -91.69812 -26.21480 -15.48656 -15.43722 -15.40382 -11.22351 -11.17779 -11.17698 -11.17106 -11.16967 -11.16191 -11.14925 -11.14810 -11.14683 -11.14471 -11.13550 -11.13489 -11.11747 -8.88797 -8.70727 -6.57053 -6.56956 -6.56792 -6.39117 -6.38780 -6.38745 -1.52985 -1.25968 -1.11298 -1.08399 -1.04956 -0.97451 -0.95705 -0.91761 -0.89019 -0.88888 -0.84400 -0.76990 -0.75048 -0.73208 -0.71674 -0.67169 -0.66772 -0.62218 -0.61999 -0.60116 -0.59577 -0.58771 -0.57306 -0.53792 -0.52425 -0.48939 -0.48212 -0.47646 -0.47185 -0.46018 -0.45759 -0.43843 -0.42785 -0.42096 -0.40781 -0.40107 -0.37496 -0.36145 -0.30641 -0.28139 -0.27656 -0.27390 -0.25386 -0.23223 -0.23133 -0.20790 -0.14099 -0.11227 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.20940 0.22648 0.24857 0.28714 0.30767 0.33302 0.33879 0.34750 0.36512 0.37227 0.39446 0.39724 0.40662 0.41381 0.41947 0.42163 0.42521 0.43912 0.46461 0.47780 0.49160 0.51539 0.52200 0.53999 0.55511 0.55727 0.55885 0.57542 0.60925 0.62359 0.62905 0.65797 0.66792 0.68185 0.69850 0.70681 0.71070 0.72976 0.73648 0.75581 0.76133 0.79520 0.79785 0.79896 0.81922 0.84561 0.85701 0.86903 0.87329 0.88284 0.89535 0.90104 0.91417 0.92360 0.92846 0.93965 0.94362 0.95914 0.96684 0.97055 0.98895 0.99397 0.99907 1.00738 1.01923 1.02476 1.05379 1.07532 1.08092 1.10110 1.10608 1.11796 1.11966 1.13707 1.14078 1.16078 1.17087 1.18264 1.18751 1.19518 1.20214 1.21067 1.22013 1.23147 1.24214 1.24404 1.24668 1.25086 1.26954 1.28196 1.28352 1.28686 1.29586 1.30933 1.31667 1.32204 1.33809 1.34064 1.35165 1.36023 1.37411 1.38366 1.39453 1.40552 1.42519 1.43131 1.44337 1.47572 1.48830 1.50705 1.51062 1.53135 1.55268 1.57938 1.58386 1.59647 1.61357 1.62403 1.64884 1.65352 1.69752 1.71966 1.72802 1.74790 1.76895 1.77976 1.79069 1.79760 1.80487 1.81176 1.83135 1.84394 1.84632 1.85940 1.89102 1.90045 1.92781 1.94911 1.97276 2.00578 2.03702 2.09876 2.13202 2.13770 2.15928 2.17421 2.19435 2.20332 2.20497 2.21964 2.24481 2.25880 2.28869 2.29605 2.33032 2.33648 2.34646 2.36697 2.38079 2.40717 2.41595 2.44257 2.46689 2.48214 2.50517 2.52495 2.54957 2.57378 2.57806 2.59405 2.61658 2.63475 2.64758 2.66630 2.67773 2.67929 2.69186 2.70383 2.71972 2.73514 2.75920 2.77116 2.78255 2.79467 2.81192 2.81548 2.83931 2.87493 2.89424 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|4.787910|5.047530|6.020052|4.938910|3.893746|3.592946|3.966774|7.489794|10.145020|12.986414|10.766220|7.295595|5.244278|25.821985|36.858105| |3.942148|3.876330|4.264405|3.657981|3.071229|2.917227|3.206282|6.385599|6.906629|7.648410|8.835061|6.102001|4.107549|21.433529|14.074287|36.858105| |3.364794|3.382222|3.594332|3.249964|2.866638|2.758607|2.963954|6.035859|5.322004|5.107276|5.993350|4.601942|3.220669|17.932711|8.183142|13.314874|36.858105| |3.427531|3.642666|3.879906|3.637991|3.277575|3.139046|3.293922|6.612296|5.377263|4.837149|5.368801|4.298190|3.149576|17.904929|7.656967|8.242878|14.162323|36.858105| |4.295151|5.025782|5.793020|5.424810|4.589591|4.197281|4.373614|8.130501|7.636787|6.669668|6.483542|5.212434|4.040264|22.243455|10.932609|7.463821|7.468383|11.042296|388.023441| |17.563239|8.862506|6.650095|4.555738|3.945312|4.278564|5.882771|12.013618|9.008898|6.202265|6.755816|6.257559|5.212899|29.633255|5.805521|4.846177|4.009920|3.965931|34.523794|0.500000| |17.621053|8.881238|5.566452|4.170158|3.966410|4.753052|7.240196|17.958101|6.563350|4.166757|4.838335|4.832856|4.163412|27.636982|3.910350|3.384342|3.018177|3.097080|26.331528|0.301271|0.500000| |17.584532|8.938300|6.771165|4.629296|3.990595|4.305893|5.896510|11.925299|9.131151|5.278002|6.303442|6.785625|6.260495|40.661146|4.330615|3.634226|3.042753|3.024905|26.385271|0.301746|0.300310|0.500000| |4.093524|5.630541|8.983503|17.750212|8.882625|5.648342|5.009899|8.334156|9.951926|5.605202|6.113188|6.157174|5.735849|35.560392|4.809714|3.605200|3.187052|3.523605|36.375617|0.107629|0.096149|0.109509|0.500000| |3.534593|4.906526|5.646560|8.916322|17.719881|8.926687|5.682216|9.627106|5.698788|3.503480|3.998174|4.003694|3.527695|24.795498|3.374724|2.744087|2.612033|2.992874|28.520592|0.089880|0.090335|0.090849|0.213510|0.500000| |4.096844|5.622168|4.962317|5.635579|8.839890|17.731400|8.981651|16.938004|4.931841|3.076211|3.529777|3.523877|3.074522|22.009626|3.040962|2.556800|2.472560|2.812556|25.354133|0.099599|0.113892|0.099993|0.123533|0.212369|0.500000| |3.694888|3.487239|3.790588|3.235700|2.729059|2.607855|2.880501|5.832613|6.354535|6.909559|9.491319|6.427053|4.067399|21.215470|8.967157|17.773854|8.570199|5.729364|37.781377|0.125554|0.088668|0.098195|0.089393|0.068209|0.064028|0.500000| |2.919947|2.878290|3.000982|2.746606|2.473146|2.404989|2.572490|5.362154|4.417539|4.077746|5.076646|4.024303|2.784697|15.925156|5.708385|8.604773|17.729998|8.911922|37.727722|0.095333|0.074416|0.074405|0.075163|0.063446|0.060905|0.200840|0.500000| |3.016339|3.223490|3.358024|3.253748|3.056525|2.963517|3.042285|6.238804|4.506117|3.838983|4.403399|3.665563|2.710993|15.961916|5.392983|5.687159|8.757051|17.781181|55.377455|0.094366|0.077810|0.074125|0.087479|0.079205|0.075606|0.122388|0.203350|0.500000| 1554.097180 -6993.227303 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