Version2.4 2021-04-30T07:41:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(nc1)NN)C(=O)Nc2cc(ccc2Br)Br C51117204 RHF 6-31G(d) (6D,7F) c1cc(c(nc1)NN)C(=O)Nc2cc(ccc2Br)Br C01[X(C12H10Br2N4O1)] 81 C1 335 NNc1ncccc1C(=O)Nc1cc(Br)ccc1Br NNc1ncccc1C(=O)Nc1cc(Br)ccc1Br NNc1ncccc1C(=O)Nc2cc(Br)ccc2Br InChIKey=DFSMSZDNJAKTCB-UHFFFAOYSA-N InChI=1S/C12H10Br2N4O/c13-7-3-4-9(14)10(6-7)17-12(19)8-2-1-5-16-11(8)18-15/h1-6H,15H2,(H,16,18)(H,17,19) InChI=1/C12H10Br2N4O/c13-7-3-4-9(14)10(6-7)17-12(19)8-2-1-5-16-11(8)18-15/h1-6H,15H2,(H,16,18)(H,17,19)/f/h17-18H c1cc(c(nc1)NN)C(=O)Nc2cc(ccc2Br)Br C01[X(C12H10Br2N4O1)] 81 C01 335 NNc1ncccc1C(=O)Nc1cc(Br)ccc1Br NN[C]1[N][CH][CH][CH][C]1C(=O)N[C]1[CH][C]([CH][CH][C]1Br)Br NN[C]1[N][CH][CH][CH][C]1C(=O)N[C]2[CH][C](Br)[CH][CH][C]2Br InChIKey=DFSMSZDNJAKTCB-UHFFFAOYSA-N InChI=1S/C12H10Br2N4O/c13-7-3-4-9(14)10(6-7)17-12(19)8-2-1-5-16-11(8)18-15/h1-6H,15H2,(H,16,18)(H,17,19) InChI=1/C12H10Br2N4O/c13-7-3-4-9(14)10(6-7)17-12(19)8-2-1-5-16-11(8)18-15/h1-6H,15H2,(H,16,18)(H,17,19)/f/h17-18H 2116.1138408316 -5892.6587484 1-A 10123.7082 94 241 335 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.09057 -490.07131 -64.50164 -64.48277 -58.64079 -58.63903 -58.63878 -58.62227 -58.62040 -58.62028 -20.55274 -15.62121 -15.59482 -15.57885 -15.55024 -11.38191 -11.32981 -11.32308 -11.31551 -11.31307 -11.28260 -11.27292 -11.27036 -11.25861 -11.25498 -11.24988 -11.22855 -9.74942 -9.73109 -7.49835 -7.48997 -7.48956 -7.48040 -7.47147 -7.47142 -3.23727 -3.23328 -3.23289 -3.22307 -3.22305 -3.21936 -3.21505 -3.21498 -3.20464 -3.20463 -1.42262 -1.32738 -1.28638 -1.25360 -1.19256 -1.11285 -1.10378 -1.09616 -1.04989 -1.03087 -1.00272 -0.95606 -0.91374 -0.87898 -0.84889 -0.83036 -0.81111 -0.75529 -0.73058 -0.71408 -0.70260 -0.69189 -0.68366 -0.67219 -0.65597 -0.63575 -0.63005 -0.62563 -0.61479 -0.57777 -0.56980 -0.56296 -0.55516 -0.55291 -0.54738 -0.49939 -0.48545 -0.46307 -0.45442 -0.44905 -0.43829 -0.42857 -0.41988 -0.41789 -0.39874 -0.39208 -0.34816 -0.32855 -0.30568 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08603 0.10952 0.12423 0.14341 0.15045 0.17335 0.22593 0.22902 0.23607 0.26819 0.27924 0.30415 0.30732 0.31113 0.31565 0.33001 0.33609 0.34858 0.37009 0.38656 0.39615 0.40577 0.41087 0.43082 0.43485 0.45252 0.46670 0.47161 0.48641 0.50469 0.51557 0.53918 0.55345 0.55970 0.60147 0.61484 0.62016 0.62941 0.64317 0.64382 0.64820 0.64927 0.65839 0.66140 0.66805 0.68433 0.68640 0.69145 0.69636 0.70944 0.71870 0.73307 0.74703 0.75219 0.76591 0.77339 0.79644 0.79749 0.80406 0.80691 0.81313 0.81841 0.83926 0.84223 0.85901 0.86814 0.87596 0.89110 0.90493 0.90918 0.91075 0.91333 0.92454 0.93638 0.94459 0.95354 0.97583 0.98927 1.00151 1.00811 1.01907 1.03551 1.03950 1.04542 1.05682 1.07281 1.07546 1.08089 1.10141 1.11018 1.11891 1.13488 1.14630 1.15359 1.16393 1.16624 1.17958 1.19353 1.20954 1.21427 1.22970 1.23770 1.24777 1.25869 1.26515 1.28709 1.28981 1.30723 1.32487 1.32994 1.34323 1.36533 1.38439 1.40951 1.44288 1.44687 1.46807 1.48173 1.49145 1.51551 1.52986 1.53964 1.55516 1.58819 1.60933 1.62301 1.64149 1.66504 1.68521 1.69387 1.69745 1.71021 1.72466 1.73144 1.73396 1.76258 1.78489 1.79622 1.80460 1.81966 1.82979 1.83788 1.85789 1.86870 1.88527 1.96232 1.99128 2.01403 2.03279 2.05712 2.07143 2.08971 2.10561 2.12009 2.12209 2.15948 2.16522 2.18081 2.18987 2.21233 2.22276 2.24274 2.25985 2.27288 2.29325 2.32416 2.35849 2.37027 2.38791 2.41439 2.43203 2.43824 2.44256 2.46549 2.47878 2.48238 2.52196 2.53543 2.57427 2.58277 2.59434 2.60750 2.61541 2.63256 2.66821 2.67451 2.70059 2.70998 2.72514 2.73497 2.77852 2.83246 2.84552 2.85564 2.89600 2.91258 2.94385 2.95598 2.98098 3.00043 3.01902 3.02812 3.05663 3.07267 3.08502 3.10602 3.11038 3.12610 3.13886 3.18198 3.21760 3.28038 3.32032 3.35727 3.39831 3.43315 3.65240 3.68574 3.76867 3.86511 4.19090 4.44137 4.48764 4.49087 4.49661 4.51937 4.54348 4.59074 4.61026 4.67391 4.72209 4.75092 4.76930 4.84836 4.97479 5.09006 5.15601 9.27410 9.28800 74.50410 75.06766 10.65889 0.6875 2.0063 0.0141 2.1209 |XX|YY|ZZ|XY|XZ|YZ| -139.2039 -121.6144 -137.4654 1.2238 -3.6514 2.5650 |XX|YY|ZZ|XY|XZ|YZ| -6.4427 11.1468 -4.7041 1.2238 -3.6514 2.5650 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 213.7313 -44.5642 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383.92213 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 11.9841 36.1021 50.6749 71.7420 85.3133 111.8927 118.5837 141.1644 166.4683 201.0717 229.4611 236.2689 248.2994 291.9753 309.0536 341.5987 349.4273 429.3219 436.4322 486.3278 501.9450 506.5362 570.0335 594.3287 619.2506 626.3477 651.1424 665.3613 703.2409 745.7135 778.5295 817.2305 824.8871 864.7478 904.7826 913.8292 936.4321 966.4277 992.9573 1038.7225 1061.3429 1107.0517 1114.6272 1119.8471 1127.3492 1166.2138 1191.7994 1200.9034 1211.8606 1218.6496 1260.8518 1274.0896 1312.5343 1365.0295 1384.5097 1409.2604 1424.5890 1452.9645 1494.9340 1556.3392 1564.9056 1626.8072 1633.3002 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0.6890 2.9957 4.0041 1.2380 0.9830 0.9984 4.4813 1.0687 1.0447 3.0614 2.3875 2.0212 2.5525 3.1733 2.7826 1.7831 2.0993 3.0703 2.0951 2.0917 2.2497 1.4441 2.4340 5.1481 3.4031 3.5036 3.9296 4.1745 4.7063 9.3082 6.3669 4.4429 9.2699 2.4064 16.5307 7.2590 7.3257 7.4349 7.5094 7.5530 7.8242 8.5996 9.5087 9.4817 9.6950 0.1584 0.0766 0.1637 0.5840 0.9167 5.5086 1.6022 3.3139 2.4019 72.5195 0.0355 6.9746 18.6048 5.5270 20.0573 0.4969 1.1239 16.7227 5.7625 13.1069 4.4990 3.2479 2.5234 7.9797 59.2311 84.3036 30.8791 11.2702 38.4219 20.8253 5.1974 0.5108 8.0671 82.0250 10.1193 21.0995 30.5810 4.7288 58.8029 95.5253 26.5388 0.2820 82.6556 1.1581 3.2814 2.6795 121.5952 28.8330 159.9177 38.8134 24.7901 10.6375 60.5861 8.8007 13.9761 124.2781 316.9109 4.5462 7.0325 236.0262 144.1521 89.4132 13.5446 208.9084 387.3236 439.9084 165.6678 96.1342 95.6063 77.9985 374.4980 31.1935 17.1942 0.6600 14.2681 1.5575 14.1345 2.1850 2.9605 97.9729 49.5624 1.9792 0.5483 1.1751 2.4755 1.5062 1.7707 2.2957 2.5700 2.7780 2.5448 7.8465 1.2060 1.1086 3.5443 2.0782 0.7121 1.1648 0.8611 1.7455 1.2909 1.0510 1.1631 4.2803 0.7943 3.8806 3.9581 6.5032 0.2833 6.3898 20.5521 3.4352 0.8748 0.6012 2.7597 5.8131 10.4819 0.9601 4.3602 3.7683 18.4666 1.3983 0.8539 16.0359 1.6994 1.8408 33.0475 12.1365 13.1564 10.7970 12.9501 6.0896 5.0519 26.5028 25.7150 3.2925 22.8266 57.8203 5.8367 12.2271 15.0690 60.8254 3.5987 1.4258 4.8684 28.5678 118.9984 31.3068 8.3549 31.3781 26.8794 112.9238 144.1449 53.2102 45.3796 164.3324 143.1999 32.7523 180.4911 106.2066 68.2916 51.8551 0.7442 0.7367 0.6685 0.4705 0.6404 0.5739 0.7484 0.7491 0.6990 0.7222 0.2544 0.7494 0.5132 0.6923 0.2761 0.5454 0.7009 0.6667 0.5816 0.3364 0.6487 0.7497 0.3041 0.5714 0.4933 0.6365 0.4650 0.6193 0.3400 0.1091 0.2104 0.5452 0.7490 0.3440 0.2123 0.1951 0.7461 0.7500 0.1825 0.0911 0.7122 0.7423 0.2095 0.4598 0.7497 0.1853 0.2762 0.3769 0.7405 0.5855 0.2565 0.6798 0.2750 0.2775 0.7408 0.2100 0.2581 0.6825 0.2032 0.4586 0.2641 0.3995 0.2296 0.1782 0.4409 0.4538 0.7386 0.4300 0.7493 0.4911 0.2717 0.3606 0.6580 0.6407 0.1656 0.2000 0.2157 0.1490 0.7083 0.1286 0.1390 0.8534 0.8484 0.8013 0.6399 0.7808 0.7293 0.8561 0.8565 0.8228 0.8387 0.4056 0.8567 0.6783 0.8182 0.4327 0.7059 0.8241 0.8000 0.7355 0.5034 0.7869 0.8570 0.4664 0.7272 0.6607 0.7779 0.6348 0.7649 0.5075 0.1968 0.3477 0.7056 0.8565 0.5119 0.3502 0.3265 0.8546 0.8571 0.3087 0.1670 0.8319 0.8521 0.3464 0.6299 0.8569 0.3126 0.4328 0.5474 0.8509 0.7385 0.4083 0.8094 0.4314 0.4344 0.8511 0.3470 0.4103 0.8113 0.3378 0.6289 0.4179 0.5709 0.3734 0.3026 0.6120 0.6243 0.8497 0.6014 0.8567 0.6587 0.4273 0.5301 0.7938 0.7810 0.2842 0.3334 0.3549 0.2593 0.8293 0.2280 0.2440 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 6 6 7 6 7 7 6 8 7 6 6 6 6 6 6 35 35 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6368.4454 13631.4356 19786.0177 0.99887 0.04755 -0.00125 -0.04753 0.99882 0.00982 0.00172 -0.00975 0.99995 1 0.01360 0.00635 0.00438 0.28339 0.13240 0.09121 17.24 51.94 72.91 103.22 122.75 160.99 170.62 203.10 239.51 289.30 330.14 339.94 357.25 420.09 444.66 491.48 502.75 617.70 627.93 699.72 722.19 728.79 820.15 855.11 890.96 901.17 936.85 957.31 1011.81 1072.92 1120.13 1175.81 1186.83 1244.18 1301.78 1314.80 1347.32 1390.47 1428.64 1494.49 1527.04 1592.80 1603.70 1611.21 1622.00 1677.92 1714.73 1727.83 1743.60 1753.37 1814.08 1833.13 1888.44 1963.97 1992.00 2027.61 2049.67 2090.49 2150.88 2239.22 2251.55 2340.61 2349.95 2459.14 2472.33 2555.85 2567.50 2582.40 2597.75 2697.24 2775.60 4835.81 4856.16 4893.63 4902.50 4918.29 5015.20 5368.78 5516.31 5557.90 5622.78 0.227893 0.244423 0.245368 0.179487 -5892.430855 -5892.414325 -5892.413381 -5892.479262 2.209660D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(nc1)NN)C(=O)Nc2cc(ccc2Br)Br C51117204 RHF 6-31G(d) (6D,10F) C1 383.922133 |X|Y|Z| 82.921811 55.554643 12.748639 38.870278 14 6 7 12 2 |36.858105| |13.798516|36.858105| |7.910997|13.731342|36.858105| |6.930131|7.936239|13.365945|36.858105| |7.973986|6.925767|7.946465|14.398104|53.358707| |13.779590|8.106859|7.026785|8.365689|19.713443|36.858105| |4.638460|5.220790|7.896290|14.024814|11.255101|5.428480|53.358707| |3.849506|3.979588|5.160922|7.978781|9.598700|4.743855|18.687677|53.358707| |5.041562|7.595796|12.785395|7.487507|6.897554|4.534897|8.977240|6.068198|36.858105| |4.016540|5.339890|8.034942|6.473742|6.101301|3.851618|9.432793|6.445466|15.803475|73.516695| |4.526275|6.685847|7.915724|5.169767|5.438431|3.850961|6.230272|4.675244|13.931450|15.006989|53.358707| |3.430578|4.551387|5.063430|3.819811|4.229560|3.005456|4.918724|3.907100|7.636389|11.692070|18.542477|36.858105| |2.895475|3.658297|4.235412|3.455364|3.828397|2.647499|4.740509|3.842559|6.281844|11.873895|10.559968|13.664671|36.858105| |2.423176|2.938628|3.251971|2.763693|3.181139|2.229792|3.805637|3.217129|4.325627|8.100197|7.006923|7.940408|13.805411|36.858105| |2.296924|2.747301|2.907625|2.464822|2.908060|2.084375|3.312179|2.839206|3.663501|6.473091|6.164368|6.782104|7.879210|13.795362|36.858105| |2.536319|3.069211|3.137864|2.587009|3.071568|2.244886|3.371740|2.865138|3.885907|6.449991|7.036441|7.860507|6.874025|8.036706|13.792793|36.858105| |3.102280|3.933989|4.001681|3.130302|3.644941|2.676734|3.971715|3.279843|5.137931|7.943045|10.769982|13.650084|7.972157|6.975405|7.952632|13.797561|36.858105| |3.452876|4.270028|3.888337|3.035203|3.691036|2.846346|3.677963|3.083659|4.354441|6.396541|8.434376|6.616060|4.572317|4.109610|4.610513|6.742267|9.998916|2539.412838| |2.040354|2.389054|2.665949|2.392360|2.795584|1.933181|3.414353|2.989168|3.367824|6.684541|4.910034|4.601399|6.733692|10.048792|6.714878|4.620809|4.117360|99.251536|2539.412838| |17.758966|8.859359|5.619461|4.986241|7.738703|8.869367|5.007374|4.335068|4.091485|5.964635|5.313083|3.098767|2.617265|2.242196|2.167643|2.416338|2.914757|115.209703|64.409637|0.500000| |8.975189|17.717612|8.909304|5.625631|6.778077|5.720372|5.711960|4.501853|7.004720|8.801241|10.081900|5.107972|3.886400|3.142500|3.008870|3.477761|4.608810|182.373009|84.329973|0.214158|0.500000| |8.918360|5.707431|5.030329|5.907818|12.805504|17.691912|5.990291|5.678337|3.610479|5.649861|4.318568|2.575712|2.303194|1.980788|1.868765|2.004547|2.343608|85.504282|59.317337|0.213095|0.124871|0.500000| |4.100290|4.855141|7.434748|9.483297|8.185392|4.460380|26.064464|12.579665|7.628928|17.017329|6.829811|4.033117|4.035885|3.161533|2.674456|2.674749|3.144748|94.949563|96.995679|0.092691|0.113712|0.102368|0.500000| |3.341642|3.482743|4.424113|6.143037|7.433526|3.976517|13.267715|25.954964|4.052981|7.763903|4.395220|2.762133|2.759616|2.333756|2.054703|2.056129|2.328692|73.834844|74.848304|0.078528|0.082574|0.099368|0.219227|0.500000| |3.503819|3.614912|4.556251|6.456801|7.983697|4.220463|13.127789|25.901691|4.074797|7.960852|4.310204|2.705438|2.705204|2.289369|2.015230|2.015463|2.281452|72.468323|73.646148|0.082044|0.085164|0.105347|0.224214|0.324082|0.500000| |5.075338|7.670126|7.680476|4.997901|5.522477|4.099343|5.724333|4.406109|9.454422|10.908027|26.132419|9.404243|5.785551|4.313171|4.066091|4.887460|7.542849|256.717348|106.088999|0.123345|0.258774|0.093629|0.121294|0.084449|0.082112|0.500000| |2.922386|3.669557|4.486235|3.777183|4.082198|2.742394|5.422938|4.337270|6.887719|15.462302|9.610756|8.925706|17.861052|8.942676|5.636281|4.963763|5.667758|129.307602|221.499807|0.072195|0.103893|0.066004|0.134416|0.086823|0.085297|0.144872|0.500000| |2.037151|2.382785|2.500089|2.168388|2.597496|1.865851|2.932254|2.560600|3.045285|5.440488|4.912323|4.908566|5.622660|8.899265|17.768470|8.909961|5.651503|130.629804|219.770935|0.053874|0.071840|0.046980|0.065282|0.051710|0.050768|0.092205|0.124119|0.500000| |2.355750|2.782117|2.770779|2.320287|2.812349|2.081877|3.005337|2.593578|3.276536|5.412620|5.721371|5.623596|4.955815|5.686934|8.931808|17.757767|8.964495|223.931155|130.433784|0.063438|0.087858|0.052231|0.065256|0.051739|0.050753|0.115787|0.107762|0.214330|0.500000| 5890.830378 -18292.468453 4668.378053 -279.939475 -8013.199496 2116.113993 -5897.085503 2.001062 BD1AFFFFFFFFFFF6 43317CD683325944 42B7D01EA7C1D626 4112D33FFFFFFFFF 3BE1B578C0000000 42304EC65FBBFFFE