Version2.4 2021-04-29T21:04:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(c(c1NC(=O)C)C)[N+](=O)[O-])C(C)(C)C C00345652 RHF 6-31G(d) (6D,7F) Cc1cc(c(c(c1NC(=O)C)C)[N+](=O)[O-])C(C)(C)C C01[X(C14H20N2O3)] 111 C1 325 CC(=O)Nc1c(C)cc(c(c1C)[N+](=O)[O-])C(C)(C)C CC(=O)Nc1c(C)cc(c(c1C)[N+](=O)[O-])C(C)(C)C CC(=O)Nc1c(C)cc(c(c1C)[N+]([O-])=O)C(C)(C)C InChIKey=LSQABBJARYIYBX-UHFFFAOYSA-N InChI=1S/C14H20N2O3/c1-8-7-11(14(4,5)6)13(16(18)19)9(2)12(8)15-10(3)17/h7H,1-6H3,(H,15,17) InChI=1/C14H20N2O3/c1-8-7-11(14(4,5)6)13(16(18)19)9(2)12(8)15-10(3)17/h7H,1-6H3,(H,15,17)/f/h15H Cc1cc(c(c(c1NC(=O)C)C)[N+](=O)[O-])C(C)(C)C C01[X(C14H20N2O3)] 111 C01 325 CC(=O)Nc1c(C)cc(c(c1C)[N+](=O)[O-])C(C)(C)C CC(=O)N[C]1[C]([CH][C]([C]([C]1C)[N]([O])[O])C(C)(C)C)C C[C]1[CH][C]([C]([C](C)[C]1NC(C)=O)N([O])[O])C(C)(C)C InChIKey=LSQABBJARYIYBX-UHFFFAOYSA-N InChI=1S/C14H20N2O3/c1-8-7-11(14(4,5)6)13(16(18)19)9(2)12(8)15-10(3)17/h7H,1-6H3,(H,15,17) InChI=1/C14H20N2O3/c1-8-7-11(14(4,5)6)13(16(18)19)9(2)12(8)15-10(3)17/h7H,1-6H3,(H,15,17)/f/h15H 1529.5295969876 -875.1781412 1-A 5556.9953 71 254 325 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.60446 -20.60429 -20.53256 -15.85004 -15.60395 -11.36152 -11.29559 -11.28538 -11.27378 -11.27126 -11.25977 -11.25891 -11.24349 -11.23954 -11.23844 -11.22598 -11.22006 -11.21339 -11.21059 -1.63588 -1.41823 -1.40344 -1.26355 -1.19184 -1.11475 -1.10132 -1.05070 -1.01276 -0.99714 -0.95978 -0.94064 -0.93791 -0.89668 -0.85945 -0.81609 -0.80186 -0.77459 -0.75791 -0.74279 -0.72951 -0.69356 -0.67526 -0.67026 -0.64645 -0.62291 -0.61204 -0.60221 -0.59993 -0.59732 -0.59511 -0.58481 -0.57954 -0.57169 -0.55472 -0.55129 -0.54726 -0.53440 -0.53302 -0.52162 -0.51973 -0.50983 -0.48926 -0.48668 -0.47093 -0.46868 -0.46058 -0.44886 -0.42908 -0.41875 -0.34399 -0.33909 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10315 0.12090 0.13425 0.19191 0.20295 0.22808 0.24956 0.25895 0.26531 0.27269 0.28097 0.29685 0.30287 0.30436 0.30705 0.31870 0.32119 0.32438 0.32866 0.33139 0.33964 0.34736 0.35582 0.37117 0.37424 0.37856 0.39177 0.40234 0.40835 0.41795 0.43531 0.43564 0.45866 0.46855 0.49103 0.52735 0.53966 0.56335 0.58445 0.58774 0.62957 0.63665 0.66661 0.68061 0.68683 0.70089 0.71069 0.71873 0.72448 0.73469 0.73684 0.75033 0.75251 0.76629 0.77376 0.79676 0.80211 0.80474 0.82478 0.84698 0.86180 0.87557 0.87837 0.88395 0.90009 0.90518 0.94282 0.94718 0.95075 0.95369 0.96626 0.97777 0.98564 0.99892 1.01487 1.02534 1.03820 1.05047 1.05553 1.06741 1.08156 1.08373 1.08800 1.10362 1.10478 1.11525 1.12415 1.13331 1.14174 1.14797 1.15424 1.16264 1.16787 1.17464 1.17885 1.18354 1.18887 1.19517 1.20027 1.20218 1.20978 1.21350 1.22295 1.22868 1.23249 1.24064 1.24806 1.25153 1.25659 1.27761 1.28978 1.29311 1.30216 1.31900 1.34045 1.36476 1.38821 1.39919 1.41689 1.42928 1.44171 1.45880 1.46761 1.48242 1.48969 1.50772 1.54038 1.56203 1.60488 1.61008 1.62869 1.64208 1.65001 1.67453 1.67713 1.69946 1.72074 1.76308 1.76539 1.78182 1.80963 1.85712 1.87171 1.88602 1.90890 1.94360 1.95451 1.98312 1.99285 2.00517 2.03568 2.03879 2.07371 2.07927 2.08636 2.10010 2.10920 2.11363 2.12219 2.13294 2.13956 2.15368 2.16920 2.17217 2.18424 2.19234 2.20018 2.22616 2.23832 2.23987 2.26121 2.27829 2.28758 2.31195 2.32448 2.37041 2.37418 2.38623 2.39310 2.41028 2.43518 2.44410 2.48132 2.49846 2.50991 2.52411 2.52824 2.54867 2.55527 2.55763 2.57269 2.58992 2.59864 2.60340 2.61415 2.62867 2.63816 2.64580 2.65514 2.66912 2.68427 2.69899 2.72690 2.73134 2.74782 2.75936 2.78915 2.81150 2.83638 2.85437 2.86782 2.92034 2.95245 2.96416 2.99539 3.02001 3.05141 3.06301 3.07199 3.10362 3.11583 3.17080 3.18800 3.21326 3.26710 3.27955 3.29878 3.30664 3.37648 3.37991 3.42099 3.50984 3.53231 3.60970 3.82862 4.28278 4.35719 4.42273 4.45904 4.54460 4.54754 4.56553 4.60295 4.63633 4.67348 4.72240 4.74706 4.75533 4.78745 4.86558 4.88344 4.98342 5.12015 5.24864 12.03387 2.8234 1.8001 -3.3929 4.7669 |XX|YY|ZZ|XY|XZ|YZ| -103.5240 -116.1844 -122.0367 -16.0999 -11.2045 -1.7192 |XX|YY|ZZ|XY|XZ|YZ| 10.3910 -2.2694 -8.1217 -16.0999 -11.2045 -1.7192 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 61.0085 9.7614 -7.1753 30.3362 -6.4262 -36.8587 -1.5446 -6.5116 2.1907 -5.4599 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -4621.0025 -1804.1440 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|3.331961|4.526226|5.126099|7.639712|12.966549|7.941044|5.172734|5.374615|3.286601|5.692348|2.715948|6.862681|53.358707| |3.016636|3.935660|4.301487|5.828440|8.378181|6.479042|4.513262|4.960912|3.005972|5.068989|2.569395|6.336397|21.753312|73.516695| |2.977545|3.879469|4.389584|6.168032|8.323518|5.994718|4.303080|4.674805|3.009305|5.372358|2.513151|5.593974|21.726106|16.021975|73.516695| |3.776858|4.939412|7.467902|12.276499|7.265276|4.864802|4.344321|4.465165|2.850104|5.182442|2.343638|3.698095|8.466152|9.011915|10.115381|36.858105| |3.786129|4.523450|6.694572|7.474421|4.928247|3.816910|3.727195|4.001385|2.600151|4.739512|2.174539|2.992406|5.733806|6.652830|6.926748|12.352964|36.858105| |3.062277|3.851138|5.056815|7.383539|6.108339|4.259894|3.646496|3.926823|2.494299|4.424326|2.117202|3.504926|8.851901|10.590761|10.316474|12.338345|7.718944|36.858105| |3.302868|4.118548|5.580802|7.562260|5.724787|4.176591|3.743955|4.006486|2.673954|5.017697|2.211273|3.363015|7.330889|7.565445|10.316723|12.351480|7.647893|7.538322|36.858105| |17.589645|8.888372|6.060985|4.332249|4.007897|4.529162|6.527808|8.523359|6.507494|13.141195|4.659988|3.566068|4.185325|4.901442|5.031369|3.390112|3.353394|2.759852|3.125080|0.500000| |17.568483|8.854303|5.801312|4.231310|4.005253|4.632076|6.854454|9.511028|6.039541|9.784573|4.718416|3.670790|4.194812|5.117967|4.851186|3.286404|3.291032|2.793190|2.859676|0.302187|0.500000| |17.590699|8.880468|7.342212|4.782290|4.033513|4.184272|5.583351|6.569088|4.401374|8.048211|3.480589|3.220296|4.197645|4.997944|4.948276|3.849116|4.131782|3.086756|3.336164|0.300893|0.301493|0.500000| |7.217292|9.085329|17.817600|8.947271|5.736338|4.975370|5.703466|5.720092|3.653657|6.762169|2.877165|3.565176|5.628626|6.381187|6.570588|7.004769|7.862886|4.713245|5.395103|0.161762|0.151308|0.231793|0.500000| |5.337241|6.076258|4.403903|3.986899|4.668097|6.836868|9.177988|26.074603|9.391359|10.880823|7.533443|6.576846|5.112247|6.446510|5.735042|3.016644|2.721360|2.749903|2.678638|0.137186|0.167972|0.115853|0.102181|0.500000| |3.978781|3.917578|3.075452|2.801900|3.114500|4.001771|4.799918|10.171456|8.701119|10.356759|17.586518|4.183852|3.672678|4.647266|4.373016|2.281343|2.118701|2.099787|2.119557|0.113285|0.125551|0.090964|0.076253|0.239674|0.500000| |4.268975|3.845679|3.014338|2.658615|2.827296|3.471527|4.301800|8.265129|8.975737|12.650677|17.588262|3.400035|3.298128|4.079079|4.016387|2.196038|2.080901|1.975567|2.079518|0.132349|0.132160|0.097597|0.076871|0.160209|0.299956|0.500000| |3.600647|3.587646|2.894790|2.672294|2.968226|3.741989|4.321131|8.245059|8.975040|12.656398|17.588662|3.974244|3.552571|4.378832|4.378308|2.203622|2.026997|2.005323|2.119501|0.109147|0.105350|0.083380|0.072172|0.161960|0.299650|0.302702|0.500000| |3.457634|4.417498|3.982310|4.393473|6.248809|8.828689|6.224651|7.974749|4.446159|6.782060|3.841955|17.551494|8.291605|11.557012|8.583572|3.407186|2.823529|3.373500|3.021476|0.089203|0.096782|0.083481|0.090714|0.179605|0.113740|0.088914|0.101574|0.500000| |3.757966|4.724243|4.001903|4.169614|5.651873|8.889042|7.144269|10.337114|6.224766|9.370571|5.054990|17.636846|6.879151|8.299945|7.961733|3.196329|2.678400|2.975651|2.990606|0.102324|0.103130|0.087666|0.091187|0.206829|0.140344|0.110260|0.139114|0.301013|0.500000| |3.243073|4.200385|3.993953|4.671039|7.030163|8.808556|5.645192|6.731670|4.164955|6.907824|3.479955|17.619617|10.638194|12.362212|12.291235|3.682963|2.911829|3.573003|3.482749|0.086699|0.086383|0.079242|0.090865|0.133644|0.096497|0.081740|0.096190|0.302688|0.303670|0.500000| |3.954941|4.641649|6.633772|6.834165|4.727938|3.791251|3.784088|4.095191|2.615034|4.669703|2.204774|2.973681|5.430613|6.581540|6.309456|8.688573|17.551537|6.877007|5.507362|0.094107|0.097729|0.121969|0.217806|0.078513|0.060369|0.058752|0.056480|0.079696|0.073846|0.078756|0.500000| |3.125242|3.600276|4.860797|5.475669|4.045640|3.213035|3.095515|3.439931|2.271656|4.141626|1.938296|2.632511|5.058692|6.011980|6.315750|8.850648|17.575506|7.304168|6.947954|0.078708|0.077211|0.094140|0.152398|0.065791|0.052615|0.051716|0.050663|0.069674|0.065879|0.072371|0.301923|0.500000| |4.111201|4.707462|6.928993|6.632954|4.474364|3.642440|3.716748|4.029644|2.677050|4.983818|2.222987|2.852484|5.071098|5.813749|6.270942|8.657726|17.586445|5.536273|7.051006|0.102689|0.096237|0.129051|0.260474|0.074896|0.059402|0.059711|0.057469|0.073782|0.072515|0.076634|0.300555|0.304256|0.500000| |2.820405|3.550943|4.415010|6.418143|6.208748|4.325036|3.533753|3.856582|2.463033|4.362823|2.102280|3.725349|10.865063|12.907876|13.417923|8.629132|5.547189|17.649754|6.973141|0.071879|0.072072|0.077277|0.110951|0.075397|0.057968|0.054020|0.055945|0.099197|0.086596|0.109916|0.138711|0.148731|0.122626|0.500000| |2.717862|3.267234|4.176164|5.449555|4.562751|3.440124|3.056376|3.400038|2.206112|3.940086|1.901455|2.925641|6.576940|8.121006|8.197946|8.842418|7.417173|17.568133|6.763166|0.068822|0.069205|0.077475|0.114253|0.066389|0.052322|0.049789|0.050242|0.078744|0.070798|0.083109|0.179539|0.236256|0.148624|0.305325|0.500000| |3.126525|3.918720|4.997190|6.862416|5.960099|4.328978|3.737406|4.048940|2.520577|4.380326|2.156471|3.572047|8.355277|11.153800|8.963086|8.705466|6.786804|17.560874|5.474113|0.076715|0.080909|0.087460|0.128282|0.080244|0.060205|0.055832|0.056231|0.098863|0.083572|0.098427|0.197831|0.172394|0.138040|0.301185|0.301934|0.500000| |3.581130|4.369657|5.889385|6.926681|5.199422|4.058846|3.831257|4.120903|2.812851|5.421493|2.299569|3.236936|6.208813|6.494872|8.624327|8.749382|6.956933|5.477763|17.551543|0.096213|0.083949|0.101313|0.164992|0.075136|0.060357|0.060572|0.061170|0.079760|0.082156|0.091575|0.142038|0.169182|0.211453|0.140574|0.140042|0.122282|0.500000| |2.849027|3.394017|4.397215|5.492967|4.417889|3.402915|3.102298|3.440949|2.323165|4.337719|1.965199|2.857133|5.968324|6.557397|8.444183|8.795519|7.072605|6.958038|17.536390|0.075210|0.069748|0.081234|0.123576|0.064869|0.052598|0.051762|0.052536|0.072914|0.071396|0.082472|0.142217|0.212041|0.178680|0.177810|0.204079|0.140410|0.301283|0.500000| |3.089251|3.891698|4.931102|6.835957|6.084066|4.409994|3.756354|4.052237|2.713326|5.083975|2.248085|3.670143|8.617827|8.415457|13.823665|8.706347|5.514064|6.787767|17.627963|0.082341|0.075362|0.084218|0.125213|0.075454|0.059839|0.058068|0.060582|0.090021|0.089770|0.109866|0.122264|0.142110|0.141945|0.204920|0.163147|0.140424|0.301597|0.301332|0.500000| 874.061759 -5105.719595 1944.823741 -117.873763 -2404.707858 1529.529707 -875.178151 2.001277 3CF7FFFFFFFFFFFA 42A33848933B9FFA 4231532F64442B3F 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF