Version2.4 2021-04-28T09:35:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 18-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1NC(=O)c2ccc(o2)Br)N C36925496 RHF 6-31G(d) (6D,7F) Cc1cccc(c1NC(=O)c2ccc(o2)Br)N C01[X(C12H11Br1N2O2)] 78 C1 292 Brc1ccc(o1)C(=O)Nc1c(C)cccc1N Brc1ccc(o1)C(=O)Nc1c(C)cccc1N Cc1cccc(N)c1NC(=O)c2oc(Br)cc2 InChIKey=UALOGRDUGHEOGK-UHFFFAOYSA-N InChI=1S/C12H11BrN2O2/c1-7-3-2-4-8(14)11(7)15-12(16)9-5-6-10(13)17-9/h2-6H,14H2,1H3,(H,15,16) InChI=1/C12H11BrN2O2/c1-7-3-2-4-8(14)11(7)15-12(16)9-5-6-10(13)17-9/h2-6H,14H2,1H3,(H,15,16)/f/h15H Cc1cccc(c1NC(=O)c2ccc(o2)Br)N C01[X(C12H11Br1N2O2)] 78 C01 292 Brc1ccc(o1)C(=O)Nc1c(C)cccc1N BrC1=[CH][CH]=C(O1)C(=O)N[C]1[C]([CH][CH][CH][C]1N)C C[C]1[CH][CH][CH][C](N)[C]1NC(=O)c2oc(Br)cc2 InChIKey=UALOGRDUGHEOGK-UHFFFAOYSA-N InChI=1S/C12H11BrN2O2/c1-7-3-2-4-8(14)11(7)15-12(16)9-5-6-10(13)17-9/h2-6H,14H2,1H3,(H,15,16) InChI=1/C12H11BrN2O2/c1-7-3-2-4-8(14)11(7)15-12(16)9-5-6-10(13)17-9/h2-6H,14H2,1H3,(H,15,16)/f/h15H 1464.5918534873 -3289.3251214 1-A 7016.1638 74 218 292 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.09469 -64.50641 -58.64604 -58.64399 -58.64396 -20.66628 -20.53202 -15.59598 -15.56585 -11.36660 -11.36486 -11.30762 -11.27737 -11.25964 -11.25961 -11.25652 -11.24221 -11.23237 -11.21981 -11.21346 -11.21304 -9.75525 -7.50503 -7.49540 -7.49538 -3.24419 -3.23946 -3.23939 -3.22831 -3.22831 -1.51280 -1.40133 -1.26327 -1.21461 -1.13408 -1.12441 -1.09946 -1.03834 -1.01024 -0.98179 -0.93386 -0.87471 -0.83139 -0.81269 -0.80556 -0.78223 -0.76771 -0.71012 -0.69348 -0.68446 -0.66770 -0.65040 -0.62208 -0.61974 -0.61538 -0.59889 -0.58870 -0.57739 -0.57116 -0.56899 -0.54985 -0.53730 -0.52601 -0.50690 -0.49054 -0.46891 -0.44474 -0.44219 -0.43443 -0.42161 -0.40986 -0.33536 -0.32463 -0.29362 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10411 0.14508 0.16552 0.16650 0.19685 0.22727 0.24607 0.26270 0.26994 0.28670 0.29558 0.29898 0.30040 0.32186 0.33315 0.33894 0.34545 0.35103 0.35214 0.39146 0.39736 0.41608 0.43499 0.45140 0.46823 0.49830 0.51812 0.52707 0.53795 0.55690 0.56566 0.57415 0.59534 0.62695 0.63251 0.64228 0.64805 0.66978 0.67900 0.68389 0.69431 0.72434 0.74233 0.74379 0.75048 0.75587 0.77301 0.77680 0.78600 0.79248 0.80016 0.82076 0.82985 0.83999 0.84476 0.85004 0.85237 0.86246 0.86775 0.87822 0.89657 0.91669 0.92861 0.95905 0.96989 0.97405 0.98146 0.99617 1.01332 1.01948 1.03077 1.03762 1.04805 1.05211 1.08791 1.09485 1.11133 1.11217 1.11910 1.12693 1.15281 1.16033 1.16514 1.18084 1.18940 1.20348 1.20638 1.21808 1.22618 1.23349 1.25075 1.26339 1.26524 1.27303 1.28584 1.30302 1.31451 1.32163 1.36693 1.37876 1.38571 1.41996 1.42971 1.44921 1.46213 1.47999 1.50083 1.50788 1.55552 1.57955 1.59152 1.60137 1.61536 1.63029 1.65845 1.66423 1.66908 1.68433 1.72364 1.75603 1.75750 1.78014 1.79230 1.80682 1.83448 1.85503 1.86310 1.92812 1.94038 1.99330 2.03612 2.05146 2.06455 2.09065 2.11172 2.12455 2.14614 2.16084 2.17892 2.19957 2.21225 2.21738 2.22887 2.23639 2.25384 2.27325 2.29431 2.31949 2.33267 2.34584 2.40041 2.41491 2.42953 2.46237 2.47167 2.47763 2.50122 2.51797 2.54141 2.55653 2.56305 2.56844 2.56968 2.60775 2.61394 2.63724 2.65720 2.66890 2.68833 2.70126 2.73999 2.75454 2.80413 2.83552 2.85647 2.87151 2.88018 2.91289 2.95237 2.98748 2.99467 3.01044 3.01508 3.04574 3.05643 3.10662 3.13915 3.16169 3.18959 3.23435 3.24302 3.26746 3.30403 3.35083 3.38704 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0.8533 0.5193 0.2790 0.7658 0.8548 0.8564 0.8411 0.3825 0.4010 0.8545 0.6927 0.8165 0.8151 0.8069 0.6411 0.6150 0.3661 0.8359 0.7715 0.8067 0.8505 0.1963 0.4236 0.7671 0.8561 0.8571 0.7378 0.8297 0.4137 0.3371 0.3434 0.8565 0.5215 0.4580 0.7678 0.4458 0.1800 0.6467 0.8224 0.5644 0.8207 0.8271 0.8543 0.3622 0.8510 0.5556 0.7377 0.4600 0.2307 0.8571 0.7101 0.3913 0.8565 0.7994 0.4562 0.4841 0.4585 0.8475 0.7928 0.5504 0.4554 0.3652 0.0222 0.8238 0.8570 0.7526 0.7778 0.2537 0.8210 0.2386 0.2245 0.2487 0.8552 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 6 6 6 6 6 6 6 7 6 8 6 6 6 6 8 35 7 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 78.91834 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2238.6949 11851.6259 12624.8719 0.99972 0.01987 -0.01259 -0.01865 0.99568 0.09098 0.01434 -0.09072 0.99577 1 0.03869 0.00731 0.00686 0.80616 0.15228 0.14295 29.26 67.45 73.27 122.42 148.14 209.89 223.95 264.00 346.78 366.71 385.13 417.71 449.59 497.62 513.92 539.48 592.30 765.29 782.71 817.22 836.05 842.53 874.94 891.74 961.16 1025.86 1079.61 1104.94 1173.76 1221.80 1260.71 1296.18 1353.25 1399.32 1410.04 1471.14 1477.28 1492.55 1532.49 1580.01 1598.92 1619.58 1676.64 1688.10 1758.83 1782.85 1816.59 1831.07 1912.06 1952.24 1956.96 2008.80 2038.41 2073.33 2168.44 2254.03 2341.80 2347.31 2370.28 2385.29 2402.36 2457.50 2572.76 2592.92 2614.37 2645.54 2802.85 4628.33 4717.34 4738.88 4821.30 4842.80 4866.82 4980.81 4997.74 5454.17 5542.53 5595.72 0.229205 0.243987 0.244931 0.184625 -3289.095916 -3289.081134 -3289.080190 -3289.140496 2.022673D-04 MUNgauss RevisionA2.1 retrievium 28-Apr-2021 DUDE Cc1cccc(c1NC(=O)c2ccc(o2)Br)N C36925496 RHF 6-31G(d) (6D,10F) C1 294.000389 |X|Y|Z| 29.922505 22.235207 75.011907 36.817682 13 6 7 8 11 1 1 |36.858105| |12.623046|36.858105| 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|7.042129|8.926144|17.724271|8.919880|5.646908|4.939213|5.654285|5.656899|3.611331|6.592404|2.871366|2.474446|2.169138|2.264666|4.739539|67.431108|4.937689|0.157874|0.149093|0.225411|0.500000| |4.100117|5.639672|8.926518|17.709649|8.963016|5.650733|4.969448|4.930458|3.092962|5.548192|2.520811|2.184433|1.950226|2.053094|4.259133|62.547757|5.706455|0.101042|0.098639|0.113793|0.215412|0.500000| |3.542609|4.924654|5.638067|8.915794|17.704272|8.907542|5.640011|5.695474|3.450081|5.954080|2.821573|2.399391|2.153398|2.304334|4.848056|70.266031|9.791469|0.090391|0.090327|0.090597|0.124137|0.215649|0.500000| |5.417469|6.112918|4.414648|4.049400|4.635373|6.764605|9.139653|26.014778|9.433051|10.843292|7.656168|4.979056|4.346035|5.288239|14.851036|140.401475|9.027002|0.139388|0.171136|0.117091|0.101951|0.091849|0.108440|0.500000| 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