Version2.6 2023-02-14T18:24:19Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 31-Jan-2023 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CCC1=NN(C)CC(C)C1(C)N RHF 6-31G(d) (6D,7F) CCC1=NN(C)CC(C)C1(C)N C1[X(C9H19N3)] 87 C1 218 CCC1=NN(C)CC(C)C1(C)N CCC1=NN(C)CC(C1(C)N)C CCC1=NN(C)CC(C)C1(C)N InChIKey=QPHBQPCKQINRQM-UHFFFAOYSA-N InChI=1S/C9H19N3/c1-5-8-9(3,10)7(2)6-12(4)11-8/h7H,5-6,10H2,1-4H3 InChI=1/C9H19N3/c1-5-8-9(3,10)7(2)6-12(4)11-8/h7H,5-6,10H2,1-4H3 CCC1=NN(C)CC(C)C1(C)N C01[X(C9H19N3)] 87 C1 218 CCC1=NN(C)CC(C)C1(C)N CC[C@@H]1NN(C)C[C@H]([C@]1(C)N)C CC[C@@H]1NN(C)C[C@@H](C)[C@]1(C)N InChIKey=OCGYRJUGCUCBFW-VGMNWLOBSA-N InChI=1S/C9H21N3/c1-5-8-9(3,10)7(2)6-12(4)11-8/h7-8,11H,5-6,10H2,1-4H3/t7-,8+,9+/m1/s1 InChI=1/C9H21N3/c1-5-8-9(3,10)7(2)6-12(4)11-8/h7-8,11H,5-6,10H2,1-4H3/t7-,8+,9+/m1/s1 5.147386460608D+02 -2.789753787948D+03 794.0725010283 -515.1713312 1-A 2237.4386 47 171 218 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2257.69 2308.46 2348.21 2354.95 2357.40 2357.85 2366.63 2371.51 2377.17 2380.15 2389.96 2395.18 2644.54 2760.16 4501.60 4541.94 4591.17 4599.66 4613.51 4621.52 4629.50 4650.69 4672.83 4688.43 4692.81 4710.35 4727.66 4747.21 4754.10 4760.85 4773.66 5364.97 5493.04 0.301917 0.314583 0.315528 0.264131 -514.869414 -514.856748 -514.855804 -514.907200 1.723830D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN(C)CC(C)C1(C)N RHF 6-31G(d) (6D,10F) C1 169.157898 |X|Y|Z| 33.474934 30.054432 14.614941 24.498628 6 6 7 4 2 |36.858105| |12.483275|36.858105| |7.420907|12.530691|36.858105| |6.924137|8.042316|15.140832|53.358707| |4.637662|5.187765|8.264479|18.891491|53.358707| |4.091350|4.110286|5.489676|11.222125|17.952949|36.858105| |3.788544|4.488988|6.977614|10.841505|17.962888|7.835211|36.858105| |3.763929|4.879927|7.616995|9.237004|10.713230|5.080131|12.516245|36.858105| |2.952781|3.671433|4.894516|6.036758|6.858500|3.849040|7.537733|12.462013|36.858105| |4.793603|7.266409|12.352953|10.398794|8.970490|4.497391|7.604634|12.338976|7.365473|36.858105| |4.236618|5.915867|7.574576|7.510427|6.717334|3.829572|5.914037|7.438333|6.391009|12.392435|36.858105| |4.236247|6.344534|7.624051|7.265372|6.387010|3.479169|5.088034|7.864979|6.193595|13.022773|7.905029|53.358707| |17.540925|8.849823|5.457584|6.786114|5.001549|3.324702|3.141565|3.186579|2.604373|4.000095|3.688832|5.114836|0.500000| |17.577411|8.789628|6.719960|9.267074|6.406863|4.389475|3.854871|3.639188|2.892848|4.500082|4.224814|5.152694|0.300781|0.500000| |17.606737|8.789148|6.695669|9.733278|6.631058|4.380849|3.770831|3.673533|2.857225|4.390182|3.708502|5.359253|0.300774|0.302745|0.500000| |8.886223|17.529997|8.890879|8.226203|5.929312|3.576455|4.063049|4.478861|3.575292|6.840727|6.669777|8.351625|0.216214|0.210329|0.173427|0.500000| |8.887483|17.506882|8.933552|8.626301|6.150497|3.593601|3.991327|4.570677|3.523759|6.516235|5.078639|9.339212|0.214787|0.173341|0.211680|0.305674|0.500000| |4.358185|4.097503|5.090540|10.433667|12.548955|17.629513|5.694060|4.247354|3.279062|3.979316|3.379752|4.389161|0.098088|0.129080|0.137093|0.096902|0.100712|0.500000| |4.024169|3.974176|5.118294|9.619226|12.233936|17.453866|6.894637|4.586022|3.636743|4.259216|3.902625|4.439179|0.091628|0.126427|0.114643|0.099603|0.094087|0.300024|0.500000| |3.339825|3.402260|4.399128|8.015076|12.525223|17.576566|7.153463|4.703032|3.774446|3.918624|3.384914|4.281433|0.078050|0.097589|0.099055|0.084073|0.085459|0.300535|0.299662|0.500000| |3.173356|3.613547|5.073082|7.898691|12.611440|7.173498|17.569500|8.857192|7.015916|5.514917|4.572920|5.709071|0.074995|0.089520|0.089443|0.091859|0.092288|0.146496|0.170901|0.218164|0.500000| |3.690037|4.299510|6.300043|9.301011|12.315177|7.023852|17.414221|8.793873|6.733635|6.869471|6.484245|6.229682|0.085756|0.108439|0.098731|0.113316|0.103028|0.142834|0.204130|0.174718|0.301916|0.500000| |3.656256|4.645745|6.815135|8.703029|10.108291|4.849442|9.059353|17.512861|8.945673|8.972417|5.520038|10.327149|0.086628|0.095350|0.102817|0.113969|0.128068|0.117616|0.115673|0.127774|0.215274|0.174769|0.500000| |2.835784|3.462705|4.498913|5.596209|6.279028|3.711979|6.917892|8.732261|17.547892|6.435309|6.786699|7.055192|0.069854|0.079000|0.075060|0.096514|0.089969|0.087015|0.101772|0.100865|0.177961|0.201881|0.173703|0.500000| |2.830492|3.569852|4.490015|5.316792|5.664405|3.254461|5.493966|8.796900|17.597075|6.871059|6.113601|9.479446|0.070664|0.075726|0.075579|0.098291|0.098279|0.079708|0.085744|0.087911|0.141521|0.139840|0.209368|0.300947|0.500000| |2.639889|3.158980|4.092518|5.352537|6.372862|3.731922|6.765315|8.837742|17.540800|5.434970|4.718297|6.579612|0.065104|0.072007|0.072420|0.084224|0.085220|0.088447|0.096261|0.106397|0.205951|0.162070|0.220715|0.302381|0.301389|0.500000| |4.075867|5.214781|6.804705|7.599869|7.109409|4.216793|6.467229|6.785230|5.924118|8.719784|17.584446|7.692294|0.097504|0.119211|0.099824|0.158548|0.120405|0.100425|0.125213|0.102739|0.137130|0.227839|0.138295|0.190663|0.145249|0.126953|0.500000| |4.619930|6.594070|6.966257|6.808393|5.739265|3.416766|4.612339|5.437295|4.741999|8.753840|17.567649|9.572855|0.114994|0.127177|0.107286|0.240812|0.154279|0.086701|0.097645|0.083296|0.103023|0.138240|0.123830|0.137040|0.131837|0.104063|0.302898|0.500000| |3.453111|4.577325|5.506540|5.901087|5.607989|3.296575|5.102443|6.714148|7.092677|8.807535|17.603618|9.989273|0.086267|0.094852|0.086126|0.141200|0.116806|0.081181|0.092583|0.083915|0.117218|0.152638|0.142518|0.220590|0.205987|0.140804|0.300230|0.303063|0.500000| |4.458743|6.891876|6.860605|6.507779|5.492849|3.133189|4.209778|5.738358|4.826995|9.268768|7.416346|25.896657|0.113702|0.108750|0.111020|0.202113|0.217086|0.082253|0.083247|0.078173|0.097849|0.109965|0.152154|0.120231|0.149562|0.108555|0.146839|0.216243|0.189335|0.500000| |4.226981|6.080182|7.129391|7.283106|6.438053|3.494318|4.835386|7.137766|5.453098|9.293718|5.763457|25.866639|0.104197|0.102135|0.114035|0.150526|0.199173|0.091883|0.088434|0.088345|0.114038|0.115731|0.226937|0.123604|0.165821|0.127125|0.126669|0.146931|0.148642|0.327665|0.500000| 514.738264 -2789.753234 1039.266082 -73.495007 -1309.243895 794.072558 -515.171337 2.000841 BCC8000000000005 417EF5FBEFFFFFF7 4115146A2B931051 4080800000000000 C00FFFFFFFFFFFFF 40EA7D1FFFFFFFFF