Version2.4 2021-05-20T04:28:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 21-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2=[NH+]C(=NNC(=c2c1)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)Br C13151247 RHF 6-31G(d) (6D,7F) Cc1ccc2=[NH+]C(=NNC(=c2c1)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)Br C01[X(C21H16Br1N4O2)] 126 C1 467 Cc1ccc2=[NH+]C(=NNC(=c2c1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)Br Cc1ccc2=[NH+]C(=NNC(=c2c1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)Br CC1=CC2=C(NN=C([NH+]=C2C=C1)c3ccc(Br)cc3)c4ccc(cc4)[N+]([O-])=O InChIKey=PHPBQYCNSBJTOO-UHFFFAOYSA-O InChI=1S/C21H15BrN4O2/c1-13-2-11-19-18(12-13)20(14-5-9-17(10-6-14)26(27)28)24-25-21(23-19)15-3-7-16(22)8-4-15/h2-12,24H,1H3/p+1 InChI=1/C21H15BrN4O2/c1-13-2-11-19-18(12-13)20(14-5-9-17(10-6-14)26(27)28)24-25-21(23-19)15-3-7-16(22)8-4-15/h2-12,24H,1H3/p+1/fC21H16BrN4O2/h23H/q+1 Cc1ccc2=[NH+]C(=NNC(=c2c1)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)Br C01[X(C21H16Br1N4O2)] 126 C01 467 Cc1ccc2=[NH+]C(=NNC(=c2c1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)Br C[C]1[CH][CH][C]2[C]([CH]1)[C]([NH]N=C(N2)[C]1[CH][CH][C]([CH][CH]1)Br)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] C[C]1[CH][CH][C]2NC(=NN[C]([C]3[CH][CH][C]([CH][CH]3)N([O])[O])[C]2[CH]1)[C]4[CH][CH][C](Br)[CH][CH]4 InChIKey=HXSVWIRHVIEOBS-UHFFFAOYSA-N InChI=1S/C21H16BrN4O2/c1-13-2-11-19-18(12-13)20(14-5-9-17(10-6-14)26(27)28)24-25-21(23-19)15-3-7-16(22)8-4-15/h2-12,24H,1H3,(H,23,25) InChI=1/C21H16BrN4O2/c1-13-2-11-19-18(12-13)20(14-5-9-17(10-6-14)26(27)28)24-25-21(23-19)15-3-7-16(22)8-4-15/h2-12,24H,1H3,(H,23,25)/f/h23H 2736.2392235041 -3741.6138361 1-A 21073.2333 110 357 467 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.15681 -64.56827 -58.70783 -58.70583 -58.70576 -20.70153 -20.70148 -15.95696 -15.83833 -15.74965 -15.74296 -11.51385 -11.49275 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.10672 -0.05164 -0.03168 -0.01523 0.00791 0.01826 0.03459 0.07189 0.07460 0.08604 0.09291 0.10357 0.11469 0.12263 0.15461 0.16255 0.16810 0.17346 0.18688 0.18818 0.19452 0.20652 0.21121 0.21981 0.22548 0.22778 0.23516 0.24264 0.25141 0.25810 0.26517 0.27040 0.28378 0.28956 0.30453 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0.2867 0.7748 0.3883 0.4419 0.8558 0.5733 0.7168 0.7089 0.8386 0.3116 0.6863 0.5859 0.8571 0.8138 0.2910 0.3308 0.6573 0.4614 0.5462 0.4248 0.3042 0.6735 0.5579 0.5130 0.6736 0.3116 0.4193 0.5604 0.0965 0.8569 0.8412 0.8563 0.6701 0.5290 0.2867 0.4863 0.4886 0.7602 0.3909 0.2853 0.3584 0.4226 0.2666 0.3611 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 32 33 34 35 36 37 38 39 40 41 42 43 44 6 6 6 6 6 7 1 6 7 7 6 6 6 6 6 6 6 6 6 7 8 8 6 6 6 6 6 6 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 5812.3210 36482.5883 41294.8630 0.99999 -0.00183 -0.00259 0.00182 0.99999 -0.00303 0.00259 0.00303 0.99999 1 0.01490 0.00237 0.00210 0.31050 0.04947 0.04370 30.39 44.80 49.90 57.03 73.02 88.74 98.39 103.60 138.98 170.95 208.61 229.90 256.85 297.68 335.60 362.24 401.66 404.85 458.12 520.62 536.81 564.07 586.22 607.87 651.32 660.57 660.76 692.97 734.16 768.70 783.15 811.97 830.65 842.41 865.41 895.57 984.84 991.92 1055.58 1057.77 1087.84 1104.00 1122.31 1131.41 1151.24 1172.97 1207.75 1239.22 1282.39 1321.30 1356.99 1365.44 1368.60 1383.32 1385.52 1392.39 1423.57 1470.69 1487.40 1507.87 1585.77 1590.74 1593.97 1602.06 1612.02 1614.42 1618.00 1627.29 1642.83 1702.04 1705.45 1722.20 1737.01 1742.92 1786.19 1795.55 1821.05 1864.14 1875.30 1884.18 1888.64 1899.98 1932.96 1973.53 2033.00 2063.00 2080.00 2094.19 2098.63 2228.99 2233.71 2242.64 2265.07 2300.63 2341.42 2354.00 2367.53 2395.33 2400.13 2411.90 2430.64 2520.61 2546.20 2558.31 2576.35 2599.82 2602.75 2626.83 2700.68 2718.68 4629.78 4718.04 4747.21 4851.43 4861.01 4868.32 4875.04 4893.55 4896.77 4904.20 4914.13 4925.54 4954.56 4955.42 5489.15 5530.44 0.361809 0.383613 0.384557 0.306701 -3741.252027 -3741.230223 -3741.229279 -3741.307135 2.611303D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE Cc1ccc2=[NH+]C(=NNC(=c2c1)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)Br C13151247 RHF 6-31G(d) (6D,10F) C1 435.045662 |X|Y|Z| 54.858200 20.385278 132.850445 52.963142 23 6 7 20 3 |36.858105| |12.611844|36.858105| |7.535046|13.644225|36.858105| |5.000415|7.841372|13.795334|36.858105| |4.398541|6.753227|7.939190|13.749079|36.858105| |3.317843|4.501642|5.168580|7.876201|13.500699|53.358707| |3.071389|4.037987|4.880092|7.523739|9.379807|26.009824|0.500000| |2.909093|3.755186|4.055508|5.411588|7.865718|18.774636|0.264039|36.858105| |2.853418|3.608509|3.640024|4.467780|6.377640|11.085115|0.167200|14.978612|53.358707| |3.106005|3.959680|3.770492|4.433110|6.516999|9.586584|0.144602|8.344285|18.722121|53.358707| |3.811590|5.080325|4.523477|5.100889|7.689354|9.027133|0.137901|6.362885|10.627959|20.162623|36.858105| |4.979209|7.835360|6.907895|7.952856|13.650348|10.597750|0.161024|6.266585|8.595047|10.770534|13.082850|36.858105| |7.538216|13.822602|8.044636|6.903072|7.874188|6.967218|0.119126|4.360842|6.023193|7.160682|7.703427|13.573149|36.858105| |3.599297|4.390676|3.725764|3.883878|5.031958|6.074154|0.101943|4.314063|7.001123|11.025116|12.803932|7.414681|6.367210|36.858105| |3.086277|3.545785|3.044367|3.129377|3.862191|4.879581|0.084254|3.695293|6.213671|8.906666|7.646384|5.157078|4.753805|13.683731|36.858105| |2.775060|3.034581|2.615040|2.629847|3.094494|3.936997|0.070296|2.932453|4.698825|6.126304|5.061916|3.906696|3.829605|7.925056|13.767639|36.858105| |2.813083|3.025702|2.602022|2.581522|2.972771|3.741444|0.067837|2.686667|4.131513|5.283833|4.509244|3.696739|3.730431|6.959614|8.021275|13.800120|36.858105| |3.171153|3.481451|2.975542|2.943628|3.396357|4.182472|0.075749|2.883793|4.316397|5.597466|5.065238|4.276625|4.338830|7.935210|6.838533|7.859356|13.778919|36.858105| |3.669803|4.332677|3.663452|3.702206|4.500070|5.363627|0.094017|3.594675|5.394350|7.463437|7.643787|6.113070|5.866172|13.681908|7.882233|6.829997|8.013916|13.787018|36.858105| |2.428019|2.524738|2.207865|2.172673|2.428589|3.096000|0.057344|2.230952|3.367298|4.090860|3.347985|2.891923|2.960759|4.532904|5.130952|7.780574|13.000005|7.774632|5.129487|53.358707| |2.207256|2.281317|2.011551|1.985900|2.212850|2.852153|0.052985|2.093336|3.183141|3.792419|3.013933|2.603170|2.649423|3.918985|4.697975|7.126873|8.396240|5.433376|4.101524|21.792403|73.516695| |2.369674|2.432964|2.143251|2.094829|2.302327|2.929000|0.054896|2.076891|3.069865|3.670837|3.014421|2.692147|2.784152|3.920148|4.103405|5.436575|8.396501|7.124167|4.698938|21.790898|15.975609|73.516695| |2.487465|3.069226|3.385187|4.351071|5.299996|10.544086|0.208775|12.879576|10.996727|7.139017|4.277782|4.311328|3.358484|3.248322|2.929644|2.426799|2.237201|2.360488|2.812364|2.605001|3.236318|3.190683|36.858105| |2.143936|2.558915|2.734353|3.319583|3.932580|7.073751|0.139731|7.672213|9.163907|6.256270|3.655362|3.474580|2.812156|2.934573|2.756840|2.320327|2.118364|2.188287|2.540186|2.497673|3.142056|3.045798|13.675035|36.858105| |1.907802|2.224084|2.390014|2.831570|3.174854|5.379958|0.111463|5.073679|6.191278|4.697143|2.899019|2.821468|2.380058|2.421388|2.306395|1.993482|1.837952|1.889052|2.147017|2.207437|2.794800|2.710919|7.916629|13.802334|36.858105| |1.904103|2.209153|2.427178|2.878935|3.091654|5.123123|0.110815|4.487129|5.227614|4.111042|2.645051|2.679209|2.301878|2.215647|2.087945|1.820586|1.699208|1.761007|1.998098|2.052653|2.590478|2.541018|6.886050|7.973621|13.743555|36.858105| |2.128942|2.507495|2.841264|3.465166|3.623865|6.041736|0.136340|5.055411|5.487759|4.319852|2.845861|3.001995|2.567706|2.335977|2.155581|1.867242|1.755436|1.843248|2.117629|2.107496|2.638568|2.619017|7.908121|6.858406|7.900074|13.756533|36.858105| |2.472021|3.018814|3.477762|4.500571|4.902485|8.838055|0.202255|7.620625|7.255966|5.442058|3.551682|3.829542|3.136305|2.787100|2.510082|2.128158|1.995321|2.118697|2.492857|2.356226|2.925494|2.918009|13.681538|7.923040|6.867810|7.981044|13.789117|36.858105| |1.626917|1.836975|1.999665|2.288208|2.385259|3.754590|0.080980|3.108047|3.809164|3.176035|2.097914|2.123791|1.886248|1.819577|1.739649|1.550986|1.458207|1.500831|1.668826|1.791310|2.275512|2.230036|4.096559|4.615888|6.715957|10.112598|6.721315|4.617918|2539.412838| |17.567691|8.852905|6.770388|4.601789|3.942891|4.170000|0.080623|2.653605|3.498749|3.791693|3.356992|4.258991|5.841963|3.221475|2.763220|2.538294|2.632884|3.008573|3.411051|3.149047|3.719367|4.091966|2.300319|1.993416|1.789704|1.796231|2.007597|2.307874|52.725729|0.500000| |17.596135|8.842025|5.563001|4.157078|3.934589|4.159668|0.077660|2.747144|3.774268|4.205689|3.833220|4.713783|7.216577|3.824983|3.342356|3.058631|3.119837|3.485603|3.935431|3.662851|4.334016|4.650123|2.340561|2.052100|1.823513|1.799200|1.980964|2.283662|52.555316|0.301894|0.500000| |17.562163|8.858455|6.639653|4.576519|3.961604|4.189326|0.080043|2.762068|3.673573|3.882703|3.377573|4.299739|5.925408|3.143358|2.784568|2.509506|2.497942|2.737007|3.111994|2.978617|3.597482|3.778178|2.420197|2.093213|1.883388|1.897167|2.127302|2.442982|55.564707|0.302078|0.302057|0.500000| |7.001657|8.904422|17.713761|8.993992|5.663082|5.717039|0.115602|3.415786|4.173652|4.244756|3.603756|4.970066|5.693129|3.094050|2.609589|2.298364|2.304463|2.607340|3.093435|2.721562|3.258433|3.484180|2.996625|2.464706|2.207103|2.279129|2.674078|3.172714|65.251193|0.194411|0.140477|0.186589|0.500000| |4.089992|5.609905|8.943666|17.721591|8.920077|9.829611|0.226904|5.079501|5.485013|5.203634|4.135265|5.647595|4.968141|3.259490|2.707963|2.318381|2.281607|2.572122|3.137932|2.661749|3.200774|3.372636|4.439042|3.353922|2.927419|3.068587|3.819834|4.950426|82.997302|0.108822|0.095840|0.107890|0.217766|0.500000| |2.749876|3.358240|3.173070|3.611662|4.889949|7.251155|0.118197|6.296383|13.191422|25.918332|9.725108|5.776202|4.321960|7.823376|7.285665|4.990765|4.147687|4.209937|5.323134|4.359323|5.339062|5.021978|4.513957|4.284109|3.283267|2.820818|2.875315|3.480607|75.714804|0.069334|0.077242|0.070483|0.074873|0.088938|0.500000| |6.992729|8.984424|5.692564|4.970206|5.628211|5.658745|0.098347|3.758677|5.447655|6.689043|7.147995|8.903097|17.749200|7.145136|5.521748|4.493937|4.362447|4.996744|6.572278|4.610763|5.353104|5.574813|2.967304|2.571760|2.195313|2.103103|2.298536|2.741508|59.513605|0.150749|0.221593|0.153853|0.124765|0.107824|0.117931|0.500000| |2.911008|3.342768|2.921651|3.037536|3.754084|4.852941|0.083558|3.868105|6.819297|9.347837|7.040370|4.855600|4.383961|8.859552|17.722920|8.957593|5.688420|4.934842|5.613164|5.670458|7.194772|6.060028|3.099993|2.965102|2.465836|2.205990|2.255459|2.618923|62.253589|0.071782|0.086499|0.074775|0.069911|0.073679|0.219188|0.136970|0.500000| |2.481140|2.660476|2.322692|2.332047|2.697758|3.482871|0.062955|2.640685|4.224437|5.239964|4.110827|3.295182|3.249442|5.630980|8.881304|17.788014|8.938518|5.624840|4.935467|9.792075|14.285458|8.850468|2.242473|2.181521|1.897447|1.729776|1.756843|1.975461|50.692794|0.063238|0.075803|0.063495|0.057495|0.057873|0.119586|0.104227|0.214663|0.500000| |3.022238|3.230902|2.803735|2.743801|3.066173|3.792323|0.070189|2.579100|3.759899|4.679810|4.112583|3.696485|3.821025|5.635557|4.939932|5.626861|8.936207|17.788617|8.890299|9.792106|8.850387|14.290104|2.152612|1.997788|1.746554|1.642681|1.722099|1.962124|48.118383|0.081966|0.091800|0.072329|0.069516|0.067513|0.096748|0.118805|0.107316|0.124295|0.500000| |3.942759|4.797817|4.139059|4.194249|5.022647|5.824112|0.103357|3.679733|5.246399|6.937746|7.050648|6.553145|6.267733|8.873919|5.617692|4.932062|5.683198|8.953483|17.748732|5.666941|6.056643|7.191624|2.872686|2.543551|2.156611|2.031950|2.182786|2.587882|57.623519|0.104423|0.113639|0.090907|0.096226|0.097907|0.131175|0.177620|0.123502|0.107268|0.214425|0.500000| |2.095595|2.487432|2.591402|3.086281|3.737555|6.557104|0.124080|7.105155|10.090885|6.924300|3.851209|3.464266|2.794410|3.137973|3.006394|2.515241|2.264903|2.311441|2.671956|2.659483|3.360840|3.215525|8.904974|17.764512|8.954727|5.666674|4.948083|5.641368|130.591113|0.054026|0.056454|0.056423|0.064490|0.084478|0.138567|0.072244|0.091030|0.065929|0.058117|0.073058|0.500000| |1.742440|2.001941|2.120871|2.459275|2.741989|4.510501|0.092468|4.127321|5.339628|4.223203|2.617187|2.504453|2.146028|2.244747|2.176474|1.905442|1.753475|1.783880|1.998701|2.125386|2.710172|2.607735|5.635486|8.927176|17.763382|8.917391|5.635463|4.952942|220.420057|0.045545|0.046647|0.047794|0.054714|0.070005|0.084379|0.055779|0.064850|0.050886|0.045919|0.055325|0.215466|0.500000| |2.069735|2.403549|2.755634|3.296476|3.293698|5.233373|0.119646|4.111133|4.583115|3.762828|2.549799|2.737876|2.404247|2.128237|1.964824|1.721583|1.632036|1.717282|1.957499|1.974465|2.471811|2.467855|5.631532|4.948156|5.634164|8.918250|17.764068|8.918553|220.536007|0.054641|0.053151|0.057956|0.073731|0.103298|0.069854|0.059830|0.056702|0.045094|0.044915|0.056349|0.107504|0.124131|0.500000| |2.750516|3.418411|4.134161|5.602934|5.673810|9.639657|0.235204|6.977052|6.656207|5.291481|3.631422|4.161016|3.441861|2.832339|2.504328|2.126740|2.015114|2.166565|2.568622|2.375395|2.929845|2.958000|8.848214|5.625161|4.950595|5.682006|9.003703|17.725555|130.961396|0.071429|0.069193|0.075712|0.105105|0.182952|0.092289|0.081558|0.071612|0.054464|0.055997|0.075252|0.123719|0.107546|0.217106|0.500000| 3739.673585 -14331.892985 4359.261646 -247.110065 -6480.067819 2736.239420 -3743.828399 2.001111 408AFFFFFFFFFFE5 445C517802F25CA7 43E066C9902FB3ED 41D0437500000000 37C16C2614EA0800 43A0A8748C6787A5