Version2.3 2021-04-01T07:09:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 12-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC(C)(C)[NH2+]Cc1c[nH]nc1C C36901400 RHF 6-31G(d) (6D,7F) CCC(C)(C)[NH2+]Cc1c[nH]nc1C C01[X(C10H20N3)] 93 C1 235 CCC([NH2+]Cc1c[nH]nc1C)(C)C CCC([NH2+]Cc1c[nH]nc1C)(C)C CCC(C)(C)[NH2+]Cc1c[nH]nc1C InChIKey=BZUOCLRMXITWDL-UHFFFAOYSA-O InChI=1S/C10H19N3/c1-5-10(3,4)11-6-9-7-12-13-8(9)2/h7,11H,5-6H2,1-4H3,(H,12,13)/p+1 InChI=1/C10H19N3/c1-5-10(3,4)11-6-9-7-12-13-8(9)2/h7,11H,5-6H2,1-4H3,(H,12,13)/p+1/fC10H20N3/h11-12H/q+1 CCC(C)(C)[NH2+]Cc1c[nH]nc1C C01[X(C10H20N3)] 93 C01 235 CCC([NH2+]Cc1c[nH]nc1C)(C)C CCC([NH2]C[C]1[CH][NH][N][C]1C)(C)C CCC(C)(C)[NH2]C[C]1[CH]N[N][C]1C InChIKey=QKFPXLOVAFWWLM-UHFFFAOYSA-N InChI=1S/C10H20N3/c1-5-10(3,4)11-6-9-7-12-13-8(9)2/h7H,5-6,11H2,1-4H3,(H,12,13) InChI=1/C10H20N3/c1-5-10(3,4)11-6-9-7-12-13-8(9)2/h7H,5-6,11H2,1-4H3,(H,12,13)/f/h12H 839.3145133427 -553.4521155 1-A 3509.1283 50 185 235 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.84494 -15.76648 -15.70436 -11.45749 -11.45074 -11.41168 -11.38484 -11.38080 -11.37303 -11.37226 -11.36268 -11.34496 -11.34249 -1.51732 -1.48043 -1.26348 -1.24752 -1.21150 -1.15107 -1.11635 -1.10803 -1.08864 -1.01762 -0.95592 -0.93892 -0.92563 -0.89285 -0.87792 -0.82810 -0.81305 -0.78475 -0.76083 -0.75849 -0.74654 -0.72939 -0.71915 -0.71007 -0.68933 -0.68773 -0.68469 -0.68257 -0.67252 -0.65599 -0.64946 -0.64805 -0.62399 -0.61661 -0.57041 -0.48355 -0.47890 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.02014 0.04655 0.07139 0.08208 0.09030 0.10616 0.11698 0.12409 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16.4272 115.4811 30.3373 66.2304 28.5166 16.9551 107.5685 0.7498 0.7493 0.7322 0.7373 0.6325 0.6837 0.2265 0.7485 0.2978 0.4069 0.6068 0.2851 0.3732 0.3262 0.1777 0.4942 0.7463 0.6891 0.5470 0.6170 0.7458 0.1501 0.0720 0.1385 0.3567 0.0710 0.2691 0.6334 0.6391 0.1779 0.2222 0.6987 0.7403 0.5744 0.1228 0.1669 0.6171 0.3950 0.7434 0.6882 0.3400 0.3617 0.7478 0.5950 0.2677 0.6765 0.5967 0.6200 0.4230 0.7280 0.7044 0.6438 0.4401 0.6234 0.7270 0.7043 0.7486 0.6343 0.3631 0.7494 0.7499 0.7365 0.7449 0.7277 0.6190 0.7046 0.3050 0.5066 0.7025 0.7243 0.3350 0.4185 0.5728 0.1320 0.0437 0.1177 0.0385 0.5559 0.0113 0.5722 0.7492 0.7467 0.4827 0.7337 0.0387 0.5768 0.7349 0.6683 0.7486 0.3165 0.0568 0.7483 0.2668 0.8570 0.8567 0.8454 0.8488 0.7749 0.8122 0.3694 0.8562 0.4589 0.5784 0.7553 0.4437 0.5436 0.4919 0.3017 0.6615 0.8547 0.8159 0.7072 0.7632 0.8544 0.2610 0.1343 0.2433 0.5259 0.1326 0.4241 0.7756 0.7798 0.3020 0.3636 0.8226 0.8508 0.7297 0.2187 0.2860 0.7632 0.5663 0.8528 0.8153 0.5075 0.5313 0.8557 0.7461 0.4224 0.8071 0.7474 0.7654 0.5945 0.8426 0.8266 0.7833 0.6112 0.7680 0.8419 0.8265 0.8562 0.7763 0.5328 0.8567 0.8571 0.8482 0.8538 0.8424 0.7647 0.8267 0.4674 0.6725 0.8253 0.8401 0.5019 0.5900 0.7284 0.2333 0.0837 0.2107 0.0741 0.7146 0.0223 0.7279 0.8566 0.8550 0.6511 0.8464 0.0745 0.7316 0.8472 0.8012 0.8563 0.4809 0.1076 0.8560 0.4212 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 6 6 6 6 6 7 1 1 6 6 6 7 1 7 6 6 1 1 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 1.00783 12.00000 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 12.00000 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 1.00783 1.00783 1096.47145 5134.96240 5472.72476 0.99999 0.00322 0.00425 -0.00324 0.99998 0.00544 -0.00423 -0.00546 0.99998 1 0.07899 0.01687 0.01583 1.64595 0.35146 0.32977 26.03 62.00 112.37 114.57 144.18 174.00 270.31 334.30 357.59 375.86 412.95 443.85 447.87 513.41 515.36 560.39 627.61 657.98 684.50 820.87 916.38 1002.12 1051.23 1088.23 1104.13 1185.71 1225.71 1247.60 1303.94 1417.38 1436.91 1455.58 1483.94 1515.63 1530.60 1590.30 1590.77 1594.73 1683.68 1691.73 1711.97 1727.39 1813.99 1849.85 1871.54 1925.93 1984.74 2006.59 2087.18 2115.68 2157.86 2183.04 2206.35 2232.93 2254.22 2260.31 2266.65 2281.73 2298.46 2332.83 2338.38 2339.30 2344.24 2357.78 2359.24 2371.46 2379.27 2383.57 2383.96 2393.50 2399.67 2553.46 2619.67 4588.66 4596.73 4632.14 4639.48 4640.24 4650.92 4677.49 4737.19 4738.29 4750.00 4752.35 4759.66 4781.96 4782.19 4788.42 4844.29 4957.29 5286.33 5378.09 5618.34 0.323276 0.337402 0.338347 0.280963 -553.128839 -553.114713 -553.113769 -553.171153 1.924669D-04 MUNgauss RevisionA2.1 retrievium 01-Apr-2021 DUDE CCC(C)(C)[NH2+]Cc1c[nH]nc1C C36901400 RHF 6-31G(d) (6D,10F) C1 182.165723 |X|Y|Z| 22.322829 17.312982 52.067695 27.199640 5 6 7 3 2 |36.858105| |12.445124|36.858105| |7.309304|12.345865|36.858105| |6.037025|7.470370|12.471178|36.858105| |6.036952|7.471196|12.472301|7.528168|36.858105| |4.936027|7.856026|12.386190|7.678673|7.680011|53.358707| |4.744232|7.468239|9.128128|5.687267|7.107335|25.694205|0.500000| |4.750522|7.482106|9.148163|7.120407|5.692797|25.697851|0.331623|0.500000| |3.648637|4.907824|7.161552|6.100931|6.101931|17.079042|0.257743|0.257419|36.858105| |3.013435|3.923439|4.862933|4.279001|4.283157|10.517195|0.203582|0.202842|12.798339|36.858105| |2.650357|3.331123|3.908942|3.383297|3.719897|7.528269|0.164684|0.142375|7.424691|13.888959|36.858105| |2.338633|2.872524|3.218127|2.892233|3.001931|5.880123|0.126246|0.119586|5.270467|8.811187|14.344620|53.358707| |2.117658|2.545281|2.791015|2.521424|2.656648|4.869422|0.105655|0.098752|4.181391|6.076723|9.104826|26.056505|0.500000| |2.353710|2.896661|3.221476|3.000382|2.876988|5.895131|0.120385|0.127807|5.179162|8.512932|8.589519|19.472848|0.262923|53.358707| |2.705468|3.427480|3.968709|3.736593|3.392134|7.751789|0.148253|0.173735|7.263381|13.353864|8.624317|12.343157|0.174394|19.969666|36.858105| |2.709730|3.370609|3.823030|3.888939|3.137815|6.901454|0.124591|0.167690|5.799607|7.221478|5.175238|7.325215|0.120143|10.635207|12.698638|36.858105| |17.591653|8.722618|6.558118|6.590777|5.323296|6.097493|0.114284|0.122750|3.464562|2.851526|2.479046|3.006905|0.055560|3.068991|2.606799|2.681927|0.500000| |17.590336|8.892959|5.419705|4.629236|4.629502|5.678881|0.115446|0.115567|3.165765|2.730283|2.445780|2.993733|0.055872|3.020439|2.505786|2.518523|0.303248|0.500000| |17.591123|8.722339|6.558506|5.324231|6.590977|6.097528|0.122574|0.114404|3.464682|2.852300|2.562957|3.051501|0.056803|3.017424|2.517434|2.471796|0.300909|0.303240|0.500000| |8.902993|17.508292|8.852200|5.486661|6.893871|9.987216|0.232205|0.187562|4.699049|3.942342|3.485952|4.070104|0.074154|4.004176|3.392998|3.206958|0.173035|0.217232|0.211097|0.500000| |8.903929|17.508232|8.852074|6.892782|5.487027|9.986531|0.187368|0.232688|4.698728|3.940148|3.284384|3.966584|0.071464|4.125909|3.619853|3.706757|0.211148|0.217234|0.173040|0.303145|0.500000| |6.717877|6.802195|8.887548|17.621352|6.806073|7.569143|0.126426|0.145212|4.603203|3.459129|2.866555|3.393784|0.061528|3.491030|3.083343|3.210173|0.229916|0.138231|0.167964|0.139344|0.168828|0.500000| |4.590989|5.440012|8.738154|17.596537|6.907054|9.328820|0.142753|0.170227|6.667037|4.488387|3.514979|4.048831|0.071783|4.185155|3.856117|3.979048|0.136282|0.102762|0.119695|0.122850|0.140843|0.304336|0.500000| |5.474399|6.825893|8.748851|17.544994|5.471508|9.556977|0.146161|0.212741|5.600535|4.233724|3.295126|3.952432|0.070135|4.240123|3.932410|4.368047|0.170065|0.124128|0.127278|0.140850|0.206513|0.302560|0.300090|0.500000| |5.476784|6.829313|8.749574|5.471375|17.543533|9.556240|0.212258|0.146226|5.599232|4.239065|3.882192|4.220814|0.076965|3.933548|3.318008|2.974472|0.127303|0.124188|0.170148|0.206651|0.140893|0.139221|0.140871|0.122363|0.500000| |4.590479|5.440237|8.738286|6.905645|17.595359|9.331997|0.170076|0.142861|6.670086|4.494157|3.900181|4.213385|0.075877|4.004665|3.479703|3.182034|0.119659|0.102759|0.136273|0.140867|0.122852|0.169669|0.208047|0.140877|0.299994|0.500000| |6.715219|6.800544|8.887474|6.807681|17.621637|7.569620|0.144980|0.126544|4.604099|3.461539|3.071727|3.492090|0.064136|3.380241|2.873745|2.732587|0.167884|0.138195|0.229823|0.168782|0.139323|0.200948|0.169779|0.139223|0.302584|0.304383|0.500000| |3.521292|4.536106|6.636846|6.900039|5.483513|12.350853|0.181590|0.221771|17.665736|8.893698|5.659540|6.102383|0.101451|6.391697|6.658081|6.181045|0.096661|0.084397|0.092034|0.114591|0.123842|0.139960|0.235378|0.180274|0.131363|0.171500|0.121665|0.500000| |3.519496|4.532524|6.632105|5.484708|6.895125|12.331823|0.221324|0.181333|17.671806|8.912251|6.936831|6.500332|0.109631|5.960726|5.489126|4.437542|0.092004|0.084353|0.096612|0.123711|0.114514|0.121667|0.171633|0.131429|0.179918|0.235498|0.139932|0.301679|0.500000| |2.587929|3.193716|3.731193|3.168268|3.776467|6.764669|0.153691|0.122567|6.321530|8.536393|17.786251|12.338599|0.210889|8.044868|5.826358|4.034440|0.066643|0.066335|0.070960|0.094588|0.085081|0.076078|0.091493|0.083595|0.113362|0.111115|0.086720|0.135304|0.188514|0.500000| |3.034831|3.853893|4.222184|4.291792|3.296566|7.593100|0.135052|0.203818|5.598571|6.283555|4.579129|6.251632|0.105243|8.273953|8.827688|17.515336|0.083522|0.078715|0.075091|0.100253|0.123315|0.097563|0.116108|0.140703|0.086351|0.090058|0.080077|0.163096|0.118206|0.102678|0.500000| |2.678643|3.265971|3.839067|4.147776|3.180646|6.597359|0.114839|0.153147|5.852024|6.447559|4.630143|6.234977|0.104820|8.152117|8.866154|17.550413|0.075016|0.068232|0.068297|0.084405|0.098077|0.094630|0.123242|0.129626|0.081714|0.091724|0.077480|0.194914|0.126073|0.104006|0.301014|0.500000| |2.385703|2.881549|3.157011|3.212209|2.667685|5.413041|0.101713|0.127859|4.412896|5.474685|4.435877|6.780885|0.116779|10.238268|8.981858|17.625637|0.065745|0.062609|0.060786|0.077094|0.087955|0.076182|0.090846|0.099478|0.071123|0.074968|0.065780|0.128204|0.099963|0.098657|0.302427|0.301463|0.500000| 552.930338 -2952.495472 1085.566026 -78.767584 -1392.766692 839.314574 -553.452119 2.000944 401000000000000C 41A313F735FFFFFF 41382D948B67EBB8 4051800000000000 4010000000000000 40C22F0000000000