Version2.4 2021-04-30T03:47:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](c1c(ccs1)Br)Nc2ccc(cc2[N+](=O)[O-])F C37281086 RHF 6-31G(d) (6D,7F) C[C@@H](c1c(ccs1)Br)Nc2ccc(cc2[N+](=O)[O-])F C01[X(C12H10Br1F1N2O2S1)] 81 C1 324 Fc1ccc(c(c1)[N+](=O)[O-])N[C@H](c1sccc1Br)C Fc1ccc(c(c1)[N+](=O)[O-])N[C@H](c1sccc1Br)C C[C@H](Nc1ccc(F)cc1[N+]([O-])=O)c2sccc2Br InChIKey=ZNZJDNIIZYICGV-ZETCQYMHSA-N InChI=1S/C12H10BrFN2O2S/c1-7(12-9(13)4-5-19-12)15-10-3-2-8(14)6-11(10)16(17)18/h2-7,15H,1H3/t7-/m0/s1 InChI=1/C12H10BrFN2O2S/c1-7(12-9(13)4-5-19-12)15-10-3-2-8(14)6-11(10)16(17)18/h2-7,15H,1H3/t7-/m0/s1 C[C@@H](c1c(ccs1)Br)Nc2ccc(cc2[N+](=O)[O-])F C01[X(C12H10Br1F1N2O2S1)] 81 C01 324 Fc1ccc(c(c1)[N+](=O)[O-])N[C@H](c1sccc1Br)C C[C@@H](C1=[C]([CH]=[CH]S1)Br)N[C]1[CH][CH][C]([CH][C]1[N]([O])[O])F C[C@H](N[C]1[CH][CH][C](F)[CH][C]1N([O])[O])c2sccc2Br InChIKey=ZNZJDNIIZYICGV-ZETCQYMHSA-N InChI=1S/C12H10BrFN2O2S/c1-7(12-9(13)4-5-19-12)15-10-3-2-8(14)6-11(10)16(17)18/h2-7,15H,1H3/t7-/m0/s1 InChI=1/C12H10BrFN2O2S/c1-7(12-9(13)4-5-19-12)15-10-3-2-8(14)6-11(10)16(17)18/h2-7,15H,1H3/t7-/m0/s1 1943.8930596938 -3785.5494027 1-A 7661.0952 86 238 324 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08160 -91.99172 -64.49298 -58.63227 -58.63044 -58.63029 -26.31623 -20.60004 -20.59993 -15.85839 -15.59230 -11.33255 -11.32784 -11.31061 -11.30679 -11.30078 -11.29258 -11.28343 -11.27386 -11.26826 -11.26048 -11.25915 -11.23665 -9.74109 -9.00184 -7.49034 -7.48142 -7.48129 -6.68439 -6.68344 -6.68173 -3.22932 -3.22500 -3.22488 -3.21453 -3.21452 -1.63394 -1.63270 -1.41501 -1.28726 -1.21222 -1.18569 -1.10250 -1.08214 -1.06720 -1.02713 -0.99639 -0.96259 -0.95812 -0.89699 -0.85111 -0.85056 -0.79288 -0.78487 -0.76733 -0.73721 -0.73533 -0.72641 -0.71355 -0.70708 -0.69822 -0.68731 -0.66652 -0.64063 -0.62514 -0.60896 -0.60584 -0.59461 -0.57214 -0.55805 -0.55353 -0.54112 -0.53919 -0.53320 -0.52507 -0.49111 -0.48487 -0.47830 -0.46116 -0.45213 -0.44376 -0.42520 -0.38241 -0.35895 -0.34333 -0.30648 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.05704 0.10740 0.14007 0.14545 0.17810 0.18301 0.20282 0.21694 0.24434 0.25856 0.26335 0.27591 0.29242 0.29711 0.30633 0.31077 0.31926 0.34605 0.35365 0.36525 0.37108 0.38128 0.38428 0.40399 0.41246 0.42643 0.45872 0.46323 0.48831 0.50059 0.51424 0.52705 0.55201 0.56132 0.56958 0.58711 0.60137 0.61363 0.63015 0.64418 0.64967 0.65717 0.66457 0.66908 0.67822 0.68453 0.70474 0.71066 0.71427 0.74188 0.74456 0.76120 0.76622 0.77654 0.78274 0.79139 0.79758 0.80013 0.82160 0.83405 0.84752 0.86635 0.87173 0.88051 0.88570 0.89548 0.89791 0.91151 0.93354 0.93818 0.96095 0.97754 0.98121 0.98963 0.99868 1.00904 1.02440 1.04063 1.04906 1.05959 1.06272 1.07134 1.08263 1.08833 1.10577 1.11292 1.12175 1.12747 1.13834 1.14321 1.16231 1.17262 1.19346 1.19621 1.20230 1.21199 1.22623 1.24081 1.24524 1.25248 1.26240 1.27658 1.28346 1.29540 1.29904 1.31152 1.31762 1.32554 1.36428 1.37002 1.39649 1.44320 1.45244 1.45365 1.47074 1.49773 1.51268 1.52836 1.53736 1.55397 1.57334 1.58726 1.60606 1.63639 1.66400 1.66937 1.67621 1.68885 1.69655 1.71125 1.71869 1.72976 1.73379 1.76941 1.79207 1.82292 1.85867 1.87025 1.91332 1.92148 1.97128 1.97763 1.98365 2.00261 2.02531 2.03370 2.05999 2.08497 2.10378 2.10759 2.11381 2.11507 2.12806 2.13460 2.14874 2.17203 2.18975 2.20413 2.22282 2.23957 2.26191 2.26702 2.27345 2.29046 2.30300 2.32067 2.36087 2.37316 2.38955 2.39746 2.43386 2.44512 2.45417 2.47376 2.48791 2.50433 2.51679 2.54431 2.54679 2.56358 2.57529 2.58607 2.59717 2.61728 2.63117 2.65337 2.67310 2.71419 2.75713 2.77548 2.81231 2.83196 2.85891 2.87068 2.89841 2.93603 2.94796 2.95430 2.96331 3.00077 3.01944 3.03110 3.04955 3.08076 3.12027 3.14675 3.16209 3.24037 3.28218 3.29935 3.31057 3.34767 3.41985 3.45433 3.49674 3.51348 3.71447 3.83184 4.19249 4.34165 4.34944 4.48876 4.49763 4.50115 4.51640 4.54116 4.55003 4.61236 4.74088 4.76168 4.77882 4.81811 4.87419 5.01293 5.16503 5.90297 9.27939 74.78179 9.89180 -3.4924 -2.1110 2.9623 5.0427 |XX|YY|ZZ|XY|XZ|YZ| -130.2838 -134.1077 -129.2581 -11.9989 8.1177 2.3023 |XX|YY|ZZ|XY|XZ|YZ| 0.9327 -2.8912 1.9584 -11.9989 8.1177 2.3023 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -146.2861 -86.2063 -28.3673 -40.7473 11.5069 -21.3801 -13.7587 -35.3746 11.7599 11.4590 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| 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2.2738 1.0977 1.5939 1.8557 1.4963 0.8979 0.8353 3.7088 0.9303 1.3241 2.3802 2.0684 1.1840 1.7025 1.9000 2.2241 2.6603 3.2664 2.2031 4.2882 2.1074 2.0051 1.7907 2.2783 4.6465 2.0830 5.8424 1.8628 7.0440 1.7539 4.0167 4.4827 12.9318 6.4996 12.4323 15.5279 6.3233 6.9277 7.0434 7.0215 7.4278 7.5316 7.5891 7.7250 7.6953 9.6533 0.4890 0.2559 0.1939 0.4986 0.9222 0.9491 0.2285 0.0686 0.6357 4.4625 0.2553 3.2931 0.0999 0.3501 1.3505 4.6732 1.4016 1.2268 1.5828 0.7368 0.0882 104.4679 4.6589 2.4241 15.8586 3.5427 2.2356 1.2343 7.0503 14.1111 1.6531 0.4740 51.9972 20.0644 25.3496 54.0981 34.1677 28.3174 47.0397 12.3945 20.4605 1.1574 102.1796 0.2767 5.4530 141.8372 4.2862 10.4725 48.8370 131.3639 52.6167 15.3310 39.1907 94.0339 82.8013 145.2874 9.2911 9.8428 8.8475 8.8545 21.9059 153.6855 13.7612 147.3893 17.8284 70.8430 668.5579 15.8416 264.2407 223.6454 291.6305 16.7371 2.1694 44.9715 25.3597 5.9381 1.6034 7.7624 0.5094 8.7636 92.8002 4.9128 2.3828 2.6284 0.7354 1.4004 1.4381 2.1816 1.1855 2.3295 1.1143 0.4859 0.5163 0.1635 1.3750 8.8312 0.5858 3.8516 3.4137 3.9524 2.1768 0.1733 0.5656 5.3751 1.1111 1.2461 0.0511 0.5269 5.9720 3.3978 7.7560 5.9951 2.9807 3.3384 3.6871 1.9608 0.8303 15.5276 25.1845 2.0311 3.9411 2.1126 1.1666 15.8435 0.2715 5.9244 14.6936 8.9342 9.5429 22.3624 13.6191 13.1081 3.3105 4.0279 3.2039 74.5645 42.4534 10.5186 8.2508 17.9639 27.6112 7.8332 106.6750 38.1991 47.2325 25.2247 72.5899 5.4163 11.1716 21.1013 17.0539 14.0091 110.6980 45.6708 79.5550 33.8203 102.2037 80.8263 78.5563 185.3420 65.0364 60.2559 0.7473 0.7442 0.7498 0.7479 0.7280 0.6978 0.7345 0.5385 0.7492 0.7341 0.5601 0.2738 0.7034 0.5447 0.1969 0.7344 0.5455 0.3979 0.7476 0.1442 0.6514 0.4419 0.7457 0.6588 0.7387 0.6883 0.4949 0.4994 0.4083 0.2196 0.4596 0.3963 0.7387 0.4617 0.7497 0.4743 0.1610 0.1554 0.3395 0.6928 0.7445 0.6855 0.1564 0.7395 0.7493 0.4563 0.2859 0.3501 0.5806 0.7244 0.7485 0.2587 0.4662 0.7499 0.1933 0.1937 0.3485 0.6444 0.2991 0.1464 0.0865 0.2067 0.2493 0.6954 0.5021 0.1379 0.7446 0.5304 0.1800 0.6199 0.4700 0.0233 0.6156 0.7484 0.2513 0.4241 0.6067 0.1489 0.2135 0.2840 0.1306 0.8554 0.8534 0.8570 0.8558 0.8426 0.8220 0.8469 0.7000 0.8566 0.8467 0.7180 0.4299 0.8259 0.7053 0.3290 0.8469 0.7059 0.5693 0.8556 0.2520 0.7889 0.6130 0.8543 0.7943 0.8497 0.8153 0.6622 0.6661 0.5798 0.3601 0.6297 0.5676 0.8497 0.6317 0.8569 0.6435 0.2774 0.2691 0.5069 0.8185 0.8535 0.8134 0.2704 0.8502 0.8567 0.6267 0.4447 0.5186 0.7347 0.8402 0.8562 0.4111 0.6360 0.8571 0.3240 0.3246 0.5169 0.7837 0.4604 0.2555 0.1593 0.3426 0.3990 0.8203 0.6685 0.2424 0.8536 0.6931 0.3051 0.7653 0.6394 0.0455 0.7620 0.8561 0.4017 0.5956 0.7552 0.2592 0.3519 0.4424 0.2310 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 6 6 1 6 6 6 6 16 35 7 6 6 6 6 6 6 7 8 8 9 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 78.91834 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4350.3700 11579.0823 13429.7677 0.99962 -0.02700 -0.00515 0.02679 0.99891 -0.03824 0.00618 0.03809 0.99926 1 0.01991 0.00748 0.00645 0.41485 0.15586 0.13438 10.61 34.70 48.51 64.00 111.18 170.57 211.85 236.62 249.39 289.42 343.05 367.69 404.21 446.04 497.29 532.39 584.05 599.48 622.65 664.49 701.77 717.56 739.63 798.30 843.49 866.76 910.29 1016.68 1030.31 1074.02 1093.14 1103.80 1199.75 1242.03 1261.53 1270.04 1323.92 1329.30 1351.30 1434.93 1489.47 1496.39 1514.96 1574.54 1599.54 1678.12 1722.53 1752.37 1770.27 1795.48 1820.04 1873.34 1900.45 1953.81 2047.11 2072.77 2141.83 2151.23 2176.86 2251.16 2258.49 2291.25 2346.48 2362.32 2366.09 2379.64 2449.13 2524.08 2562.30 2620.06 2676.94 4631.00 4717.42 4735.36 4744.14 4887.30 4925.21 4939.78 4963.16 4972.49 5610.18 0.222535 0.239052 0.239996 0.173582 -3785.326868 -3785.310351 -3785.309406 -3785.375821 2.227570D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@@H](c1c(ccs1)Br)Nc2ccc(cc2[N+](=O)[O-])F C37281086 RHF 6-31G(d) (6D,10F) C1 343.963039 |X|Y|Z| 72.526971 40.273602 27.917483 43.364275 13 6 7 16 11 1 1 |36.858105| |12.426863|36.858105| |8.892402|17.636356|0.500000| |7.525861|12.602097|0.254397|36.858105| |5.119174|7.403434|0.199413|14.154398|36.858105| |3.992743|5.001546|0.130562|8.134253|13.285460|36.858105| |4.093005|4.793397|0.116903|7.645782|8.297418|14.200762|36.858105| |5.895176|6.690516|0.143234|10.950384|7.528661|7.469171|11.057359|388.023441| |4.105852|5.645848|0.188647|6.630599|10.092423|6.579899|4.676020|30.924948|2539.412838| |7.678651|13.091221|0.255247|7.905200|5.638010|4.224065|4.148974|39.664534|159.072189|53.358707| |5.798402|7.608176|0.196543|5.178910|4.234811|3.331794|3.222647|28.403842|136.206513|19.125424|36.858105| |5.516179|6.501126|0.198526|4.414067|3.785524|2.979107|2.824855|24.034902|132.235649|10.769004|13.454920|36.858105| |4.034476|4.431678|0.133546|3.360545|3.016496|2.479071|2.358451|19.398847|108.534156|7.067802|7.804860|13.919686|36.858105| |3.367534|3.700553|0.106207|2.966958|2.691029|2.277029|2.191838|17.846448|95.023605|6.206256|6.749073|7.981330|13.734092|36.858105| |3.403622|3.837670|0.105149|3.138322|2.814316|2.403015|2.341892|19.242630|95.842205|6.971171|7.742843|6.900669|7.995931|14.036431|36.858105| |4.184736|5.000128|0.130149|3.970913|3.426374|2.863790|2.811010|23.889927|111.456247|10.604190|13.499305|7.980243|6.916553|7.990385|13.605940|36.858105| |3.667698|4.323502|0.108174|3.775757|3.289135|2.870155|2.891260|24.394727|102.397455|8.780812|7.600691|5.081920|4.538245|5.199227|7.919846|13.167644|53.358707| |3.958824|4.773945|0.113602|4.399867|3.738554|3.304006|3.416611|29.612582|109.253114|9.807868|6.822858|4.543125|3.853771|4.088350|5.436525|8.333958|21.559888|73.516695| |3.001923|3.404540|0.087530|3.065177|2.756986|2.474995|2.495425|20.369330|87.859881|6.261792|5.347484|4.093156|3.948599|4.793571|7.279594|8.398723|21.732689|16.094118|73.516695| |2.765106|2.956101|0.085206|2.463666|2.281844|1.974336|1.902857|15.183331|81.502217|4.706165|4.585349|5.299200|8.119570|14.301408|8.169427|5.281590|5.474498|5.815008|7.071789|97.533100| |17.573690|8.768513|0.173527|6.762259|4.613039|3.849266|4.199743|46.619886|120.961828|9.409794|5.192503|4.620284|3.556561|3.116049|3.248368|4.022058|5.060849|7.363758|5.430877|5.825055|0.500000| |17.565131|8.788065|0.213745|6.868636|5.071670|4.037997|4.095083|39.467771|140.239825|7.593834|4.489895|4.504117|3.483999|2.918577|2.896293|3.422070|4.158743|5.828713|4.577053|5.550615|0.300483|0.500000| |17.580817|8.804190|0.212656|5.496689|4.142396|3.310370|3.338654|31.752208|123.754899|9.469210|6.169780|6.494092|4.713519|3.787730|3.701135|4.417867|5.019927|6.745142|5.418157|6.937037|0.302687|0.300728|0.500000| |3.305245|4.010121|0.109198|5.698270|8.609597|17.776570|8.884120|37.714168|210.825643|4.776644|2.903060|2.651118|2.260693|2.092508|2.193151|2.554649|3.489698|5.143130|4.011339|4.140344|0.088202|0.093748|0.078718|0.500000| |3.429597|3.817912|0.094731|5.388811|5.712013|8.787014|17.791501|55.417254|128.640229|4.678753|2.773460|2.454323|2.095025|1.972460|2.109327|2.488851|3.537647|5.424085|4.072981|3.903412|0.099721|0.095881|0.079941|0.202714|0.500000| |6.207234|9.034772|0.183369|7.581501|5.508453|4.390592|4.491451|43.854308|146.260597|26.124716|9.502900|5.801994|4.289151|4.036430|4.768385|7.314833|10.050234|17.706799|9.025255|7.098923|0.174490|0.132549|0.152033|0.100489|0.103904|0.500000| |6.463511|7.378875|0.255587|4.766312|4.078365|3.134770|2.937226|24.985048|145.122306|9.818746|8.849382|17.802960|9.079408|5.694029|4.973754|5.656991|5.586468|6.911255|6.017308|9.648983|0.138515|0.150639|0.218388|0.077199|0.070291|0.146028|0.500000| |3.659030|3.871355|0.119624|3.015710|2.760977|2.292268|2.170623|17.566606|101.722086|5.721344|5.583108|8.962330|17.735168|8.936094|5.689246|4.976018|4.919066|5.639961|5.771451|16.632766|0.089031|0.091169|0.119422|0.058698|0.053913|0.098371|0.218736|0.500000| |2.908533|3.223836|0.087640|2.751263|2.505799|2.194328|2.154417|17.421230|84.956116|5.657306|5.569705|4.973666|5.675785|9.016566|17.810519|8.892412|10.061491|8.966915|14.895150|16.594715|0.078732|0.069999|0.086421|0.056190|0.054635|0.112788|0.108000|0.124948|0.500000| 3783.840337 -12902.226273 3607.114499 -220.385016 -5731.656453 1943.893200 -3787.763254 2.001037 4037FFFFFFFFFFF3 4323258276E59DBD 42AC7F4528085BE4 4105C4FFFFFFFFFE BC01B578C0000000 421A57AE99C80000