Version2.4 2021-04-30T18:40:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1Br)Br)NC(=O)Cn2cc(nn2)C[NH3+] C50224752 RHF 6-31G(d) (6D,7F) c1cc(c(cc1Br)Br)NC(=O)Cn2cc(nn2)C[NH3+] C01[X(C11H12Br2N5O1)] 87 C1 339 [NH3+]Cc1nnn(c1)CC(=O)Nc1ccc(cc1Br)Br [NH3+]Cc1nnn(c1)CC(=O)Nc1ccc(cc1Br)Br [NH3+]Cc1cn(CC(=O)Nc2ccc(Br)cc2Br)nn1 InChIKey=BWRBUUKLDVWFDG-UHFFFAOYSA-O InChI=1S/C11H11Br2N5O/c12-7-1-2-10(9(13)3-7)15-11(19)6-18-5-8(4-14)16-17-18/h1-3,5H,4,6,14H2,(H,15,19)/p+1 InChI=1/C11H11Br2N5O/c12-7-1-2-10(9(13)3-7)15-11(19)6-18-5-8(4-14)16-17-18/h1-3,5H,4,6,14H2,(H,15,19)/p+1/fC11H12Br2N5O/h14-15H/q+1 c1cc(c(cc1Br)Br)NC(=O)Cn2cc(nn2)C[NH3+] C01[X(C11H12Br2N5O1)] 87 C01 339 [NH3+]Cc1nnn(c1)CC(=O)Nc1ccc(cc1Br)Br [NH3]C[C]1[N][N][N]([CH]1)CC(=O)N[C]1[CH][CH][C]([CH][C]1Br)Br [NH3]C[C]1[CH]N(CC(=O)N[C]2[CH][CH][C](Br)[CH][C]2Br)[N][N]1 InChIKey=IIRLOHUEFVOKPT-UHFFFAOYSA-N InChI=1S/C11H12Br2N5O/c12-7-1-2-10(9(13)3-7)15-11(19)6-18-5-8(4-14)16-17-18/h1-3,5H,4,6H2,14H3,(H,15,19) InChI=1/C11H12Br2N5O/c12-7-1-2-10(9(13)3-7)15-11(19)6-18-5-8(4-14)16-17-18/h1-3,5H,4,6H2,14H3,(H,15,19)/f/h15H 2087.1346990855 -5910.1772655 1-A 13773.5153 95 244 339 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.15923 -490.13163 -64.57037 -64.54303 -58.70963 -58.70783 -58.70756 -58.68260 -58.68065 -58.68053 -20.65755 -15.88118 -15.80633 -15.78018 -15.74168 -15.71955 -11.48497 -11.48026 -11.42401 -11.42073 -11.41219 -11.39445 -11.38929 -11.37396 -11.33814 -11.33059 -11.32703 -9.81834 -9.79138 -7.56738 -7.55889 -7.55836 -7.54082 -7.53162 -7.53159 -3.30636 -3.30235 -3.30181 -3.29186 -3.29184 -3.27987 -3.27539 -3.27538 -3.26467 -3.26466 -1.61170 -1.52768 -1.50650 -1.38105 -1.37502 -1.26684 -1.26048 -1.17904 -1.16427 -1.14678 -1.12942 -1.06687 -1.05330 -1.00152 -0.97864 -0.96400 -0.95459 -0.94494 -0.91662 -0.88663 -0.86534 -0.84768 -0.83303 -0.81615 -0.79907 -0.78044 -0.76398 -0.75552 -0.73892 -0.73649 -0.72173 -0.70936 -0.69537 -0.68839 -0.66218 -0.65946 -0.63193 -0.59749 -0.58053 -0.57554 -0.56563 -0.55974 -0.54070 -0.53214 -0.50757 -0.50007 -0.48650 -0.47746 -0.42422 -0.39359 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.00280 0.02083 0.02996 0.04268 0.05864 0.06908 0.07431 0.09201 0.09799 0.10922 0.12153 0.12558 0.14347 0.15960 0.16652 0.18032 0.18937 0.21495 0.23020 0.24028 0.25398 0.26904 0.27442 0.27591 0.29526 0.31143 0.32864 0.34876 0.36191 0.37142 0.38196 0.39642 0.40373 0.42228 0.43960 0.46376 0.47229 0.48984 0.53031 0.53948 0.54959 0.55180 0.55738 0.57045 0.57475 0.58405 0.58789 0.58845 0.58985 0.60075 0.60597 0.61769 0.61934 0.62899 0.63296 0.63761 0.64475 0.65935 0.66553 0.67471 0.67551 0.68891 0.70355 0.71255 0.72200 0.73737 0.74986 0.76479 0.77269 0.77932 0.78867 0.79340 0.79902 0.81237 0.82638 0.83282 0.84371 0.85869 0.87021 0.87382 0.89383 0.91197 0.91440 0.91570 0.92385 0.93250 0.93536 0.94198 0.94326 0.95923 0.96024 0.96884 0.97509 0.98434 0.99612 1.00378 1.01145 1.02315 1.02812 1.03646 1.04106 1.05851 1.06411 1.06951 1.09229 1.09946 1.11134 1.13177 1.13478 1.14788 1.16522 1.17883 1.18977 1.21486 1.25255 1.25689 1.28659 1.32669 1.33254 1.37244 1.38044 1.38545 1.40062 1.42068 1.44579 1.45448 1.47648 1.48680 1.49732 1.52713 1.55031 1.56416 1.56544 1.60301 1.61961 1.62662 1.62781 1.64705 1.67122 1.68644 1.70235 1.73301 1.74008 1.75936 1.76978 1.77814 1.78779 1.79676 1.80743 1.81604 1.87476 1.90346 1.94502 1.97836 1.98063 1.99069 2.01524 2.02492 2.04552 2.06088 2.06318 2.07485 2.08372 2.11459 2.12328 2.14817 2.15940 2.16503 2.16757 2.19845 2.25644 2.28137 2.29367 2.29881 2.33491 2.34241 2.36240 2.36603 2.37493 2.39556 2.40914 2.43485 2.44715 2.45814 2.47475 2.49412 2.51462 2.53292 2.54094 2.55484 2.56963 2.58461 2.59057 2.62435 2.63307 2.65799 2.66454 2.71274 2.73879 2.75922 2.79650 2.84303 2.87451 2.89611 2.90023 2.90587 2.95143 2.95993 2.98882 3.00914 3.03839 3.05784 3.06923 3.10230 3.11997 3.23576 3.27710 3.30117 3.34850 3.38181 3.41470 3.60192 3.70365 3.87128 3.99043 4.22055 4.34458 4.39200 4.41653 4.43424 4.45461 4.46184 4.49876 4.56435 4.65491 4.66212 4.71389 4.78859 4.86645 5.05566 9.20821 9.21560 74.41678 74.85527 10.63385 -30.6188 -3.7624 1.6157 30.8914 |XX|YY|ZZ|XY|XZ|YZ| 114.5425 -118.2934 -132.9302 42.2183 -2.9133 3.3838 |XX|YY|ZZ|XY|XZ|YZ| 160.1029 -72.7330 -87.3699 42.2183 -2.9133 3.3838 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387.94086 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 82 83 84 85 86 87 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 7.6411 22.1442 44.5935 44.8251 51.0221 79.4929 102.1903 133.2821 158.8270 171.0367 177.5327 212.7332 223.4908 257.5312 281.5200 335.0418 375.8141 382.6193 387.4187 405.6460 478.7859 498.2908 508.9243 595.8548 636.6374 649.6740 669.3694 714.5118 726.2759 756.1698 799.3156 822.6224 835.1958 882.5076 936.2324 948.9915 966.2274 977.0316 981.8650 1055.2140 1057.8414 1083.7035 1132.0182 1137.4296 1140.8892 1164.2718 1184.1934 1202.1026 1207.9585 1215.3179 1279.3353 1284.6318 1301.6393 1342.3718 1399.2534 1438.6960 1441.5502 1454.4509 1493.5015 1517.6353 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0.4106 0.3895 0.4975 0.7801 0.4693 0.6279 0.4843 0.7578 0.4277 0.9452 1.3978 1.3218 2.2260 2.8318 1.5092 2.1244 2.3427 2.0558 0.6663 0.7734 1.0774 1.2729 0.9658 3.7207 1.6408 1.0465 4.5988 4.2639 1.6791 1.9255 2.4303 1.2196 3.8015 1.7905 1.6727 1.7478 2.2427 1.8892 2.1267 1.9624 3.4259 2.6200 2.2353 3.8792 2.9692 4.9035 2.1562 3.7503 3.0196 2.0622 1.9981 5.5365 10.3478 8.6977 5.5876 2.0280 2.0747 19.4216 6.6688 6.7331 7.2392 7.3217 7.4905 7.5658 7.7473 8.0023 7.9421 8.7710 9.0493 9.4526 1.5537 2.3795 12.3108 6.7345 1.7386 27.3391 10.2149 3.1130 0.2641 0.0903 11.5030 17.1732 5.5635 13.3035 13.6554 6.3816 3.8845 4.7713 6.0159 21.7001 11.5413 9.6300 2.7678 61.5647 3.7639 26.9019 3.9990 2.9069 11.4955 21.7723 17.9533 7.7667 52.3666 2.2877 6.6366 2.8285 44.1669 51.5884 19.9607 9.0197 18.6915 5.1010 1.0768 16.5287 19.1041 123.8785 9.9565 26.1939 7.0468 2.7891 35.6682 6.2807 32.3284 8.8429 122.6841 266.4361 17.4958 8.8364 27.4977 56.0773 98.0573 16.0896 21.9578 24.1461 57.2613 38.5602 19.0781 250.1355 478.1408 11.4240 60.6658 347.1143 64.1822 57.1429 278.5275 11.6116 4.5220 2.0350 0.9776 0.4574 1.4092 3.1271 13.3542 75.7013 172.9554 127.6837 80.8380 0.5022 1.6649 1.5470 0.2879 0.7159 1.6558 0.0659 1.6248 0.7830 2.5206 1.9568 0.4413 1.5240 1.3699 2.7786 3.3740 0.6882 1.3696 3.3498 1.8833 1.2771 0.2321 4.6388 1.5569 1.9471 2.7402 6.6357 4.8589 0.4785 4.9206 0.8332 2.9009 7.4200 1.2361 8.4625 0.3721 1.2928 8.0067 7.0334 1.7683 6.0475 0.5045 1.1678 17.8481 7.0102 1.6563 0.4413 11.3729 9.0920 23.2506 2.4737 14.3838 3.8317 15.2390 7.9961 30.1778 6.3356 21.2699 11.4831 6.2599 6.5805 9.5372 15.3271 4.8955 22.0441 15.9711 5.6106 2.8914 3.3209 6.6398 120.6430 48.6833 10.5047 4.4917 38.7618 88.3829 112.6294 31.1318 58.0519 66.6266 46.5977 68.0114 34.5682 67.4631 39.9803 72.1783 58.9762 0.7455 0.7399 0.7473 0.7465 0.7199 0.7492 0.6768 0.7397 0.7496 0.7493 0.0968 0.7478 0.3296 0.5077 0.1598 0.1905 0.7057 0.7045 0.7491 0.1408 0.5913 0.7147 0.3539 0.6962 0.7360 0.5318 0.3640 0.3441 0.3926 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0.7684 0.2478 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 30 31 6 6 6 6 6 6 35 35 7 6 8 6 7 6 6 7 7 6 7 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 78.91834 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4014.7010 23352.0253 27014.8906 0.99988 0.01532 0.00101 -0.01532 0.99988 -0.00129 -0.00103 0.00128 1.00000 1 0.02157 0.00371 0.00321 0.44953 0.07728 0.06681 10.99 31.86 64.16 64.49 73.41 114.37 147.03 191.76 228.52 246.08 255.43 306.08 321.55 370.53 405.04 482.05 540.71 550.50 557.41 583.63 688.87 716.93 732.23 857.30 915.98 934.74 963.07 1028.02 1044.95 1087.96 1150.04 1183.57 1201.66 1269.73 1347.03 1365.39 1390.19 1405.73 1412.68 1518.22 1522.00 1559.21 1628.72 1636.51 1641.49 1675.13 1703.79 1729.56 1737.98 1748.57 1840.68 1848.30 1872.77 1931.37 2013.21 2069.96 2074.07 2092.63 2148.82 2183.54 2211.17 2243.84 2293.77 2319.56 2359.94 2361.44 2370.43 2426.04 2477.43 2529.17 2568.43 2591.67 2600.74 2635.58 2829.97 4685.79 4718.11 4805.35 4812.59 4905.86 4928.33 4989.56 5046.45 5179.05 5324.89 5386.32 5549.89 0.255830 0.273059 0.274003 0.204501 -5909.921435 -5909.904207 -5909.903262 -5909.972764 2.331109D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(cc1Br)Br)NC(=O)Cn2cc(nn2)C[NH3+] C50224752 RHF 6-31G(d) (6D,10F) C1 387.940857 |X|Y|Z| 107.996244 43.696886 14.192700 40.610785 14 6 7 10 4 |36.858105| |13.776820|36.858105| |7.911333|13.702243|36.858105| |6.925797|7.977473|13.673216|36.858105| |7.957900|6.871326|7.868524|13.794998|36.858105| |13.797199|7.949101|6.840062|7.995006|13.798818|36.858105| |6.694595|4.599030|4.075860|4.615280|6.714664|10.085776|2539.412838| |4.094635|4.575897|6.617783|10.012981|6.754749|4.623733|115.151749|2539.412838| |5.123246|7.737595|13.498218|7.889715|5.157374|4.540518|106.542679|210.616030|53.358707| |4.336664|6.319515|7.666966|5.149685|3.892393|3.686702|92.181421|148.151988|19.263045|36.858105| |4.493871|6.551693|6.463087|4.415628|3.587163|3.612640|92.039180|121.542687|11.397351|15.908764|73.516695| |3.238199|4.218422|5.042780|3.996282|3.132338|2.909463|76.878858|132.365936|10.797736|12.447777|14.291401|36.858105| |2.813865|3.534588|3.883312|3.162011|2.613373|2.505103|68.498025|103.336546|7.175035|7.736117|12.358491|13.135676|53.358707| |2.679743|3.302994|3.420409|2.794220|2.384531|2.349265|65.432910|88.683025|5.845919|6.108862|11.790219|7.541285|19.323243|36.858105| |2.322928|2.771846|2.847489|2.403661|2.092276|2.066087|58.892941|77.680694|4.682654|4.464691|8.399009|5.366224|12.240955|14.029262|36.858105| |2.247992|2.672910|2.824192|2.423895|2.093121|2.033453|57.917828|80.595173|4.713486|4.329048|7.565953|5.513317|12.407801|8.683832|14.105852|53.358707| |2.479883|3.014539|3.308195|2.810042|2.361527|2.252471|62.848589|94.903433|5.830240|5.468870|8.799027|7.977571|19.713812|8.692302|8.935065|20.496645|53.358707| |2.060120|2.387758|2.391881|2.058739|1.836850|1.838439|53.645939|66.242660|3.757250|3.402533|6.561102|3.799852|7.201033|7.276496|12.757865|10.607670|7.356809|36.858105| |1.809121|2.064590|2.099435|1.850657|1.659543|1.645053|48.580475|61.045916|3.279013|2.858488|5.282352|3.268144|5.905391|5.137140|7.906018|9.665451|6.627568|12.618149|53.358707| |1.689067|1.903482|1.917262|1.703568|1.544333|1.539608|45.973105|56.026893|2.941666|2.520461|4.690410|2.802613|4.844583|4.147428|5.758229|7.152509|5.317250|9.005940|25.668571|0.500000| |1.748263|1.992181|2.045236|1.815340|1.624691|1.600553|47.310572|60.603827|3.208231|2.781309|5.060305|3.253669|5.785700|4.945752|7.035987|8.802516|6.413552|9.071784|25.654455|0.323098|0.500000| |1.825159|2.087202|2.142958|1.894956|1.692057|1.667107|49.088867|63.031260|3.368753|2.914941|5.286446|3.372475|6.128552|4.966995|7.634405|11.555700|7.453975|9.189248|25.536264|0.320425|0.326221|0.500000| |17.759632|8.953333|5.643253|4.982685|5.659434|8.936156|219.386622|113.227213|5.654206|3.767847|7.254301|2.894537|3.541177|2.541680|2.229099|2.903003|3.140776|2.013608|2.398875|0.046046|0.047119|0.049122|0.500000| |8.965540|17.833272|8.930051|5.668134|4.960203|5.668130|130.425273|129.351058|9.595913|6.943367|15.153201|4.464880|5.295422|3.758536|3.102471|3.969081|4.416166|2.669025|3.068398|0.057614|0.059933|0.062888|0.216796|0.500000| |5.655001|4.956165|5.624240|8.946522|17.781422|8.915852|219.712554|223.782903|5.707154|3.278632|5.360609|2.766036|3.180373|2.134265|1.898339|2.603157|2.921099|1.680210|2.090910|0.039859|0.041932|0.043567|0.124311|0.107732|0.500000| 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