Version2.4 2021-04-30T05:28:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)Oc1c(ccc(n1)Oc2cccc(c2)Br)N C37068693 RHF 6-31G(d) (6D,7F) CC(C)Oc1c(ccc(n1)Oc2cccc(c2)Br)N C01[X(C14H15Br1N2O2)] 96 C1 330 CC(Oc1nc(ccc1N)Oc1cccc(c1)Br)C CC(Oc1nc(ccc1N)Oc1cccc(c1)Br)C CC(C)Oc1nc(Oc2cccc(Br)c2)ccc1N InChIKey=FAEYSWJEALRPEY-UHFFFAOYSA-N InChI=1S/C14H15BrN2O2/c1-9(2)18-14-12(16)6-7-13(17-14)19-11-5-3-4-10(15)8-11/h3-9H,16H2,1-2H3 InChI=1/C14H15BrN2O2/c1-9(2)18-14-12(16)6-7-13(17-14)19-11-5-3-4-10(15)8-11/h3-9H,16H2,1-2H3 CC(C)Oc1c(ccc(n1)Oc2cccc(c2)Br)N C01[X(C14H15Br1N2O2)] 96 C01 330 CC(Oc1nc(ccc1N)Oc1cccc(c1)Br)C CC(O[C]1[N][C]([CH][CH][C]1N)O[C]1[CH][CH][CH][C]([CH]1)Br)C CC(C)O[C]1[N][C]([CH][CH][C]1N)O[C]2[CH][CH][CH][C](Br)[CH]2 InChIKey=FAEYSWJEALRPEY-UHFFFAOYSA-N InChI=1S/C14H15BrN2O2/c1-9(2)18-14-12(16)6-7-13(17-14)19-11-5-3-4-10(15)8-11/h3-9H,16H2,1-2H3 InChI=1/C14H15BrN2O2/c1-9(2)18-14-12(16)6-7-13(17-14)19-11-5-3-4-10(15)8-11/h3-9H,16H2,1-2H3 1768.8395713063 -3367.4035343 1-A 7500.8567 82 248 330 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06525 -64.47676 -58.61624 -58.61441 -58.61429 -20.60838 -20.59302 -15.56136 -15.55063 -11.34176 -11.33938 -11.30935 -11.30280 -11.28737 -11.25817 -11.25236 -11.25112 -11.24750 -11.24738 -11.24236 -11.22509 -11.21709 -11.21256 -9.72509 -7.47432 -7.46551 -7.46551 -3.21324 -3.20898 -3.20896 -3.19876 -3.19876 -1.45232 -1.43240 -1.26637 -1.20084 -1.17869 -1.08405 -1.07028 -1.06864 -1.03940 -0.98998 -0.97130 -0.94486 -0.89249 -0.86420 -0.84219 -0.82424 -0.80220 -0.75173 -0.72819 -0.70246 -0.68338 -0.67853 -0.67392 -0.66045 -0.63602 -0.63017 -0.61918 -0.60429 -0.59058 -0.57699 -0.57209 -0.56903 -0.55693 -0.54896 -0.54157 -0.53462 -0.53074 -0.52092 -0.50963 -0.48802 -0.48231 -0.45903 -0.45310 -0.43346 -0.42098 -0.41229 -0.37597 -0.34519 -0.33182 -0.29490 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12377 0.13334 0.13764 0.16563 0.17060 0.23421 0.24759 0.25719 0.26646 0.28661 0.29238 0.29787 0.30205 0.30739 0.31687 0.32486 0.32785 0.33361 0.34472 0.34875 0.35609 0.36694 0.38036 0.38684 0.39243 0.39820 0.42879 0.43452 0.44351 0.47434 0.47777 0.48559 0.48846 0.51461 0.53252 0.57076 0.57508 0.58858 0.59747 0.64744 0.65368 0.65589 0.66712 0.68876 0.69249 0.69399 0.69774 0.69924 0.71158 0.71846 0.72813 0.74648 0.75764 0.77294 0.78309 0.78537 0.79053 0.79642 0.80475 0.81452 0.81872 0.83210 0.83808 0.84260 0.85149 0.85410 0.86275 0.88212 0.89086 0.90653 0.90946 0.93187 0.93987 0.95029 0.95789 0.97284 0.98417 0.99000 0.99123 1.01344 1.01924 1.02418 1.04577 1.05478 1.06732 1.08080 1.08866 1.09976 1.11554 1.12149 1.12697 1.14241 1.15006 1.15341 1.15916 1.16251 1.17266 1.18183 1.19052 1.19835 1.20757 1.20774 1.21668 1.22238 1.23673 1.24131 1.24924 1.25845 1.27677 1.27813 1.29480 1.31875 1.34196 1.35145 1.38123 1.40029 1.40700 1.42743 1.44921 1.45620 1.46886 1.48133 1.48674 1.50725 1.52953 1.55547 1.57926 1.60318 1.64436 1.66617 1.68051 1.68619 1.69084 1.70235 1.71073 1.73116 1.74116 1.75052 1.75564 1.77608 1.78134 1.81736 1.82411 1.83768 1.85401 1.90039 1.92940 1.97083 2.00117 2.02231 2.05377 2.07419 2.09103 2.09647 2.09932 2.12384 2.15003 2.15254 2.16982 2.19349 2.20907 2.21877 2.23301 2.24509 2.25562 2.26552 2.28337 2.29868 2.30660 2.30988 2.32105 2.34375 2.37175 2.39381 2.41313 2.41893 2.44214 2.45382 2.46121 2.46959 2.49002 2.50403 2.53080 2.54977 2.57273 2.58468 2.59540 2.60650 2.61355 2.62126 2.62973 2.67247 2.68376 2.69880 2.71701 2.75585 2.76738 2.79967 2.83470 2.84633 2.86191 2.87768 2.89756 2.90632 2.96251 2.98223 3.00609 3.00973 3.02627 3.03773 3.05625 3.06256 3.09850 3.10876 3.11464 3.13897 3.18312 3.21711 3.22855 3.27297 3.27765 3.36196 3.46402 3.50599 3.60848 3.72478 3.80947 3.90946 4.29607 4.50100 4.51132 4.51913 4.52756 4.57661 4.60184 4.66181 4.72533 4.74217 4.74786 4.77260 4.84389 4.92132 5.03398 5.09980 5.18157 5.22074 9.27906 74.49178 11.39250 1.2267 -0.6594 2.5217 2.8807 |XX|YY|ZZ|XY|XZ|YZ| -123.4886 -119.4593 -119.7765 1.1298 0.3056 0.1680 |XX|YY|ZZ|XY|XZ|YZ| -2.5805 1.4489 1.1317 1.1298 0.3056 0.1680 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -61.9691 -33.3997 -14.1502 -5.8649 -11.2070 35.4429 -60.4640 -3.2696 -16.3014 -3.5250 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -5857.3401 -2136.4510 -966.9325 91.8188 281.5907 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322.03169 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 88 89 90 91 92 93 94 95 96 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 10.8913 15.5183 40.4635 46.7337 56.4017 70.7574 122.3585 129.5587 191.0319 212.4090 234.4557 243.7080 260.1645 269.2369 279.3829 320.1328 351.8549 373.7829 389.5388 436.4731 474.3412 487.0484 492.1751 517.1359 541.1945 583.3290 621.4883 669.0168 707.4185 734.3490 758.3585 771.3252 803.7390 846.5303 887.8940 900.2911 916.5058 922.5731 967.1765 970.8359 1016.7859 1020.2151 1031.0264 1033.5287 1053.6612 1090.0362 1096.4814 1113.5468 1136.8027 1171.1201 1189.4901 1197.1518 1216.8281 1219.0486 1257.1894 1268.2201 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MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC(C)Oc1c(ccc(n1)Oc2cccc(c2)Br)N C37068693 RHF 6-31G(d) (6D,10F) C1 322.031689 |X|Y|Z| 40.344210 28.237471 71.249076 43.297426 13 6 7 8 11 1 1 |36.858105| |12.539221|36.858105| |7.524824|12.522776|36.858105| |8.104180|13.316004|7.873437|73.516695| |5.313616|7.911227|6.035882|25.405192|36.858105| |4.131513|5.200542|4.343980|14.557930|13.626766|36.858105| |3.257061|3.998553|3.540036|9.506113|8.081269|13.803892|36.858105| |3.060112|3.848848|3.505021|8.369758|7.020625|7.906371|13.742750|36.858105| |3.514586|4.718835|4.285645|9.730826|8.431405|7.011946|8.100171|13.813756|36.858105| |4.616677|6.988300|5.883996|14.797786|14.502481|7.974876|6.968325|8.022510|14.527367|53.358707| |3.049496|3.946300|3.767034|7.391136|5.454528|4.681714|5.321388|8.169299|14.087346|11.305748|73.516695| |3.167729|4.118076|4.051947|7.060473|4.761796|3.873231|4.037128|5.286832|8.047628|9.649557|24.719946|36.858105| 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|4.004816|4.541882|3.836412|12.238493|7.703771|13.428316|7.816979|5.133129|4.606771|7.032900|6.171615|3.023470|2.719077|2.359437|2.245444|2.413969|2.800552|72.386142|53.358707| |17.558077|8.859571|6.834863|10.241524|4.268649|3.404242|2.810639|2.714784|3.136612|5.421586|5.032672|3.031998|2.885723|2.860684|2.970104|3.128430|3.160791|100.655108|4.449628|0.500000| |17.573334|8.840154|5.490004|13.062781|5.148925|4.171622|3.297606|3.060499|3.445426|6.009581|5.287529|3.036822|2.760301|2.627911|2.712118|2.973701|3.170819|96.251986|5.608847|0.300752|0.500000| |17.557472|8.833940|6.846133|12.977837|4.833554|3.989558|3.120835|2.863105|3.184947|5.520043|4.897042|2.808806|2.676023|2.555133|2.547513|2.662625|2.798436|83.401364|5.573195|0.300653|0.300769|0.500000| |8.883126|17.642804|8.889678|16.548109|7.453109|4.884990|3.975392|4.027916|5.210132|10.698411|7.974493|4.888805|4.293580|3.965179|4.053181|4.547331|5.059510|129.822044|5.549469|0.212031|0.213950|0.173682|0.500000| 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