Version2.4 2021-04-30T14:05:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1(Cc2c(cnc(n2)C3CCOCC3)[C@H](C1)[NH3+])C C52176431 RHF 6-31G(d) (6D,7F) CC1(Cc2c(cnc(n2)C3CCOCC3)[C@H](C1)[NH3+])C C01[X(C15H24N3O1)] 123 C1 333 [NH3+][C@H]1CC(C)(C)Cc2c1cnc(n2)C1CCOCC1 [NH3+][C@H]1CC(C)(C)Cc2c1cnc(n2)C1CCOCC1 CC1(C)C[C@H]([NH3+])c2cnc(nc2C1)C3CCOCC3 InChIKey=QJUWKIWMCIYNCR-LBPRGKRZSA-O InChI=1S/C15H23N3O/c1-15(2)7-12(16)11-9-17-14(18-13(11)8-15)10-3-5-19-6-4-10/h9-10,12H,3-8,16H2,1-2H3/p+1/t12-/m0/s1 InChI=1/C15H23N3O/c1-15(2)7-12(16)11-9-17-14(18-13(11)8-15)10-3-5-19-6-4-10/h9-10,12H,3-8,16H2,1-2H3/p+1/t12-/m0/s1/fC15H24N3O/h16H/q+1 CC1(Cc2c(cnc(n2)C3CCOCC3)[C@H](C1)[NH3+])C C01[X(C15H24N3O1)] 123 C01 333 [NH3+][C@H]1CC(C)(C)Cc2c1cnc(n2)C1CCOCC1 [NH3][C@H]1CC(C)(C)C[C]2[C]1[CH][N][C]([N]2)C1CCOCC1 CC1(C)C[C]2[N][C]([N][CH][C]2[C@@H]([NH3])C1)C3CCOCC3 InChIKey=IXFMUHGBHDPYDA-LBPRGKRZSA-N InChI=1S/C15H24N3O/c1-15(2)7-12(16)11-9-17-14(18-13(11)8-15)10-3-5-19-6-4-10/h9-10,12H,3-8H2,1-2,16H3/t12-/m0/s1 InChI=1/C15H24N3O/c1-15(2)7-12(16)11-9-17-14(18-13(11)8-15)10-3-5-19-6-4-10/h9-10,12H,3-8H2,1-2,16H3/t12-/m0/s1 1502.3139300046 -820.0061785 1-A 6987.7287 71 262 333 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.62251 -15.88415 -15.68768 -15.68248 -11.47998 -11.43311 -11.43192 -11.43129 -11.39294 -11.38731 -11.37887 -11.35488 -11.33967 -11.33867 -11.33581 -11.33098 -11.32334 -11.30192 -11.30007 -1.50765 -1.45178 -1.44717 -1.32922 -1.28912 -1.22495 -1.18922 -1.15337 -1.10606 -1.09686 -1.06235 -1.04712 -1.01474 -0.99746 -0.96531 -0.95733 -0.94467 -0.93405 -0.86991 -0.86555 -0.84281 -0.83878 -0.81560 -0.78202 -0.75732 -0.74682 -0.74463 -0.72932 -0.72485 -0.71691 -0.70780 -0.69410 -0.69239 -0.68645 -0.66599 -0.65427 -0.65113 -0.64714 -0.64094 -0.61551 -0.60100 -0.59725 -0.59355 -0.58200 -0.57868 -0.56914 -0.55086 -0.53460 -0.51857 -0.51547 -0.48716 -0.47464 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.02357 -0.01750 0.01027 0.05428 0.06634 0.07725 0.12090 0.13387 0.15313 0.15615 0.16588 0.17633 0.18065 0.18223 0.19681 0.19761 0.20536 0.20701 0.21242 0.21609 0.23441 0.23837 0.24183 0.24340 0.24992 0.25638 0.26042 0.26299 0.26723 0.27393 0.27583 0.28453 0.29815 0.29947 0.30810 0.32273 0.33296 0.36237 0.36612 0.36781 0.37851 0.39777 0.40121 0.41202 0.43801 0.44992 0.47751 0.53677 0.55315 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0.8384 0.7764 0.8469 0.6989 0.3226 0.8532 0.4506 0.8109 0.8159 0.2833 0.3933 0.0755 0.7813 0.8496 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 6 6 6 6 6 6 7 6 7 6 6 6 8 6 6 6 1 6 7 1 1 1 6 1 1 1 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 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 1.00783 1.00783 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 1.00783 1.00783 1.00783 2015.8260 10482.2828 11359.9382 1.00000 0.00033 -0.00079 -0.00034 0.99992 -0.01239 0.00079 0.01239 0.99992 1 0.04297 0.00826 0.00762 0.89529 0.17217 0.15887 23.73 71.53 98.63 109.89 201.35 217.25 274.15 304.09 345.84 359.26 365.59 374.55 388.44 425.07 442.98 476.00 501.44 510.81 592.65 618.66 664.74 696.70 720.84 742.01 748.00 768.07 813.91 861.97 963.91 1003.88 1041.60 1166.19 1202.21 1250.65 1284.75 1286.58 1302.99 1341.83 1397.48 1416.73 1421.63 1447.53 1449.98 1495.54 1504.78 1528.00 1557.74 1568.52 1581.47 1589.73 1619.93 1630.18 1667.20 1722.01 1725.58 1737.87 1805.57 1835.58 1850.18 1867.64 1884.30 1895.57 1913.91 1986.29 2011.70 2016.34 2030.49 2045.76 2074.51 2085.35 2095.77 2098.32 2127.13 2160.13 2181.61 2186.45 2198.15 2208.90 2219.18 2250.89 2269.38 2278.64 2307.76 2319.28 2332.95 2339.66 2345.10 2353.17 2360.80 2365.18 2377.12 2381.14 2386.57 2401.13 2401.75 2521.44 2610.45 2622.66 2633.32 4561.60 4575.30 4587.78 4612.53 4614.92 4619.55 4624.87 4626.58 4665.57 4666.35 4699.00 4701.44 4710.35 4712.49 4718.79 4724.37 4726.35 4735.69 4739.83 4745.31 4759.37 5220.57 5369.24 5388.73 0.413852 0.430500 0.431444 0.368952 -819.592326 -819.575678 -819.574734 -819.637227 2.096025D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC1(Cc2c(cnc(n2)C3CCOCC3)[C@H](C1)[NH3+])C C52176431 RHF 6-31G(d) (6D,10F) C1 262.191938 |X|Y|Z| 74.957428 30.402768 21.082331 36.353716 16 6 7 8 13 2 1 |36.858105| |12.420888|36.858105| |7.592564|12.382903|36.858105| |4.926578|7.460973|12.635819|36.858105| |4.357734|6.527601|7.503009|13.681831|36.858105| |3.310557|4.449198|5.055385|8.097796|13.694233|36.858105| |2.928934|3.756422|4.516786|7.024462|8.024857|14.595828|53.358707| |3.119050|3.966871|5.236203|8.370992|7.119783|8.468355|19.450607|36.858105| |3.873846|5.108704|7.895469|14.422110|8.069773|7.132238|11.049562|14.419374|53.358707| |2.596513|3.108124|3.943215|5.224859|4.555257|5.256633|10.658787|12.644506|10.692058|36.858105| |2.291526|2.667211|3.269302|4.137618|3.849474|4.514401|8.588448|7.555017|7.394366|12.374686|36.858105| |1.981889|2.244171|2.677055|3.186634|2.969574|3.364584|5.888835|4.941021|5.429141|7.596265|12.484979|36.858105| |1.868206|2.121402|2.476503|2.936877|2.787655|3.203926|5.586744|4.486185|4.902688|6.652260|7.896831|13.631374|73.516695| |1.992367|2.282534|2.680939|3.184589|2.959516|3.362497|5.892805|4.940971|5.434516|7.596316|6.652460|8.147247|24.219668|36.858105| |2.308996|2.737316|3.276922|4.132713|3.825816|4.508508|8.600222|7.554008|7.408876|12.373492|7.584330|6.651954|14.034935|12.486860|36.858105| |4.904302|7.444434|6.394709|7.536870|12.653507|7.479537|6.901161|4.556437|6.930029|3.349536|2.972136|2.412929|4.072725|2.407540|2.961210|36.858105| |4.377137|6.302487|5.179489|5.914155|8.843280|6.622455|6.304355|4.070999|5.949320|3.091198|2.728050|2.260247|3.897367|2.324500|2.852301|17.602526|0.500000| |7.630241|12.361346|7.664663|6.637969|7.485798|4.938497|5.276203|3.810491|6.193745|2.950300|2.629848|2.188699|3.665280|2.170154|2.595473|12.445904|0.243741|36.858105| |3.860179|4.952852|4.546100|5.237456|7.690684|6.300282|6.094682|3.873395|5.504953|2.990267|2.814639|2.298222|3.847732|2.209553|2.645427|12.393498|0.254722|7.734067|53.358707| |3.815804|4.724072|4.610213|5.275355|7.126784|5.898620|6.034741|3.943383|5.648577|3.065255|2.952485|2.388828|3.922924|2.224047|2.638384|9.006209|0.180491|7.020107|25.647957|0.500000| |3.788059|4.597518|3.987437|4.273520|5.659788|4.777993|4.945335|3.229748|4.620192|2.586904|2.449616|2.048706|3.452380|1.982142|2.330356|8.964308|0.220146|7.243587|25.636272|0.323734|0.500000| |3.257571|4.098658|3.910618|4.699678|6.966589|6.821546|6.483133|3.887255|5.227269|3.028103|2.890030|2.355919|3.979918|2.269161|2.723402|8.917044|0.222926|5.659253|25.679038|0.325263|0.325026|0.500000| |7.615338|12.387695|7.514539|5.999201|5.618693|4.192545|4.884904|3.717826|6.181401|2.975679|2.502413|2.144166|3.701730|2.285762|2.756145|6.244239|0.177384|7.506572|5.732174|0.106183|0.110638|0.102878|36.858105| |17.569122|8.796118|6.945759|4.526252|3.840526|3.025018|3.762628|3.014490|5.127467|2.571629|2.246506|1.969205|3.311162|2.004760|2.303869|4.048083|0.103184|5.520826|4.412925|0.089348|0.087524|0.078430|6.909382|0.500000| |17.555303|8.759562|5.497100|4.053490|3.825312|2.999487|3.588855|2.736875|4.445627|2.308975|2.061212|1.801922|3.048550|1.823256|2.095765|4.530078|0.118027|6.867391|5.015500|0.098837|0.104525|0.086892|6.987429|0.302142|0.500000| |17.547839|8.734847|6.880339|4.645989|4.121757|3.176213|3.856428|3.023488|5.075273|2.540427|2.291165|1.979363|3.274366|1.937862|2.222970|4.576575|0.109704|6.995553|5.234820|0.110139|0.105141|0.089408|5.500288|0.301943|0.301127|0.500000| |6.682363|8.753799|17.593572|9.035461|5.720780|4.327131|5.604956|4.987513|10.244050|3.982984|3.208141|2.692249|4.467808|2.779232|3.370503|4.867789|0.118495|5.536312|4.971784|0.101880|0.091109|0.090573|7.037933|0.199208|0.138372|0.162793|0.500000| |7.228028|8.792845|17.510326|9.034941|6.152308|4.446849|5.547145|4.728612|9.215163|3.723205|3.229598|2.653540|4.269738|2.543873|3.024619|5.462992|0.121309|6.768852|5.893446|0.129137|0.106711|0.102722|5.495421|0.182204|0.144268|0.215937|0.304894|0.500000| |2.962736|3.843339|4.068788|5.678158|8.816216|17.621272|12.840732|5.931624|6.914064|4.279181|3.905010|3.035431|5.241752|3.040508|3.916213|6.814251|0.184297|4.448359|8.979302|0.162122|0.140562|0.228176|3.722845|0.074895|0.076706|0.079156|0.098470|0.101817|0.500000| |2.673645|3.136176|4.088096|5.075479|4.138454|4.391703|7.874461|9.121690|10.656788|17.568799|8.861296|6.854207|10.342283|6.853466|8.860396|3.134557|0.079966|2.879669|3.768482|0.079327|0.067443|0.076242|2.978216|0.074976|0.065331|0.072873|0.119695|0.108819|0.100344|0.500000| |2.381753|2.741926|3.411435|4.238230|3.869581|4.330591|7.652371|6.813423|7.438869|8.760490|17.522905|8.852848|10.138812|4.969259|5.500326|3.015225|0.075249|2.719738|3.942774|0.086573|0.069974|0.081367|2.497852|0.064596|0.059060|0.067282|0.091721|0.096929|0.103447|0.215264|0.500000| |2.208308|2.588520|3.081112|3.951939|3.924279|4.902372|9.542789|6.960764|6.626532|8.819821|17.565954|8.895688|12.566748|5.800196|6.803594|3.049635|0.078392|2.623765|4.030447|0.085833|0.071156|0.086633|2.444729|0.059414|0.055777|0.061219|0.082252|0.083862|0.122149|0.173931|0.301151|0.500000| |1.993251|2.226813|2.682015|3.101371|2.804792|3.059186|5.179489|4.534830|5.320035|6.811247|8.819343|17.476613|16.553311|7.282249|5.813086|2.301194|0.059692|2.134565|2.954202|0.062840|0.054124|0.060927|2.119524|0.055621|0.050098|0.055451|0.076272|0.074551|0.076016|0.201321|0.214941|0.173757|0.500000| |1.834474|2.054827|2.408336|2.823027|2.690166|3.042470|5.138016|4.084673|4.617655|5.513377|8.822305|17.619535|16.950205|5.877029|4.969592|2.236176|0.058241|2.034259|2.965084|0.063273|0.054298|0.062352|1.953515|0.050379|0.046654|0.051264|0.066528|0.067074|0.078111|0.139969|0.210346|0.216297|0.301429|0.500000| |2.003994|2.265236|2.685548|3.098772|2.795531|3.057045|5.181264|4.533555|5.323865|6.808743|5.812101|7.282444|16.552696|17.477374|8.817811|2.296023|0.061266|2.116465|2.848240|0.058782|0.052468|0.058897|2.260783|0.056689|0.050706|0.054223|0.078917|0.071290|0.076113|0.201205|0.130361|0.133583|0.218802|0.148264|0.500000| |1.848696|2.105679|2.413147|2.820625|2.677504|3.040018|5.142946|4.084810|4.623326|5.513719|4.970631|5.877897|16.947546|17.621400|8.823864|2.228920|0.060726|2.009003|2.794831|0.056855|0.051628|0.058898|2.144498|0.051712|0.047480|0.049692|0.069482|0.063250|0.078308|0.139952|0.109120|0.129993|0.148259|0.132523|0.301430|0.500000| |2.225139|2.656661|3.088417|3.948308|3.898668|4.895521|9.562394|6.961882|6.639161|8.820045|6.801991|5.797584|12.557665|8.894469|17.569549|3.037708|0.082481|2.588147|3.751799|0.075525|0.067206|0.080616|2.695496|0.060873|0.056722|0.059444|0.085986|0.078925|0.122641|0.173936|0.138903|0.199393|0.133564|0.129912|0.173732|0.216332|0.500000| |2.415978|2.877215|3.426928|4.230143|3.829326|4.322404|7.668392|6.814698|7.466611|8.763828|5.501572|4.969724|10.136544|8.852373|17.528823|2.996124|0.081342|2.655931|3.541568|0.071127|0.064144|0.073612|2.985729|0.067735|0.060910|0.063602|0.100738|0.085675|0.103922|0.215328|0.122942|0.138945|0.130404|0.109115|0.214893|0.210270|0.301319|0.500000| |7.086555|8.882254|7.106995|6.102172|6.512753|4.546564|5.017643|3.674774|5.960369|2.892121|2.647456|2.198507|3.621707|2.112344|2.490834|8.879648|0.175081|17.496174|10.239851|0.223029|0.196519|0.150521|5.497293|0.144100|0.171263|0.215135|0.142528|0.206100|0.113773|0.078968|0.077821|0.073088|0.059787|0.057229|0.057455|0.053960|0.068603|0.069643|0.500000| |7.007458|8.765950|5.532128|4.875464|5.515195|4.077027|4.456995|3.172690|4.960063|2.547355|2.301081|1.954684|3.307682|1.953974|2.299789|8.857147|0.222469|17.539164|9.259794|0.164120|0.206044|0.143565|6.811585|0.141689|0.207490|0.175054|0.123065|0.140150|0.107506|0.069077|0.065638|0.064191|0.052966|0.050873|0.052941|0.050846|0.064162|0.065578|0.302306|0.500000| |7.037034|8.799915|6.784560|5.244073|4.584434|3.626729|4.450881|3.505770|5.869353|2.909242|2.423054|2.111566|3.661432|2.287291|2.724428|4.698893|0.131487|5.477525|4.675030|0.089129|0.090571|0.085892|17.576777|0.210336|0.175975|0.142021|0.207635|0.142281|0.089305|0.082815|0.066991|0.064812|0.058704|0.053184|0.063778|0.059740|0.072691|0.083414|0.123510|0.140470|0.500000| |5.486682|8.653527|6.843534|6.617034|6.596194|4.992195|5.698107|4.228745|6.836027|3.292744|2.711642|2.299650|4.016475|2.506610|3.103172|6.853293|0.209918|6.678422|6.035050|0.109036|0.112866|0.111932|17.547581|0.141274|0.140896|0.122004|0.178137|0.138279|0.122030|0.089471|0.073822|0.074299|0.062408|0.057796|0.067932|0.065496|0.085415|0.094471|0.137927|0.164045|0.303318|0.500000| |6.887572|8.753902|5.468875|4.623761|4.658223|3.652021|4.238777|3.133402|4.972144|2.573389|2.219480|1.927010|3.345330|2.045787|2.422587|5.634138|0.171363|6.881338|5.508466|0.100139|0.111481|0.099114|17.547395|0.168397|0.207921|0.140839|0.141627|0.122850|0.094139|0.071021|0.061540|0.060887|0.052756|0.049303|0.056017|0.053902|0.066664|0.072249|0.140948|0.204520|0.302434|0.301184|0.500000| 819.267987 -4900.209971 1873.189569 -114.567819 -2322.320235 1502.314038 -820.006197 2.000901 BD4A3FFFFFFFFFF5 428AD31528D03FFB 421802C261664403 416ABD58C0000003 C048000000000000 4286B474895B4002