Version2.4 2021-04-27T10:07:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 12-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)N1CCO[C@@H](C1)C(=O)[O-])[NH3+] C43705534 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)N1CCO[C@@H](C1)C(=O)[O-])[NH3+] C01[X(C8H14N2O4)] 78 C1 238 [O-]C(=O)[C@H]1OCCN(C1)C(=O)[C@@H]([NH3+])C [O-]C(=O)[C@H]1OCCN(C1)C(=O)[C@@H]([NH3+])C C[C@H]([NH3+])C(=O)N1CCO[C@@H](C1)C([O-])=O InChIKey=ZYSFSTUQGCDJBP-WDSKDSINSA-N InChI=1S/C8H14N2O4/c1-5(9)7(11)10-2-3-14-6(4-10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1 InChI=1/C8H14N2O4/c1-5(9)7(11)10-2-3-14-6(4-10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1/f/h9H C[C@@H](C(=O)N1CCO[C@@H](C1)C(=O)[O-])[NH3+] C01[X(C8H14N2O4)] 78 C01 238 [O-]C(=O)[C@H]1OCCN(C1)C(=O)[C@@H]([NH3+])C O=[C]([O])[C@H]1OCC[N]([C]([O])[C@@H]([NH3])C)C1 C[C@H]([NH3])[C]([O])N1CCO[C@@H](C1)C([O])=O InChIKey=JCDVABAJFZJMQX-WDSKDSINSA-N InChI=1S/C8H14N2O4/c1-5(9)7(11)10-2-3-14-6(4-10)8(12)13/h5-6H,2-4H2,1,9H3/t5-,6-/m0/s1 InChI=1/C8H14N2O4/c1-5(9)7(11)10-2-3-14-6(4-10)8(12)13/h5-6H,2-4H2,1,9H3/t5-,6-/m0/s1 975.7202548196 -719.3447931 1-A 3396.0098 54 184 238 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.58490 -20.53446 -20.38096 -20.38039 -15.78472 -15.63722 -11.41457 -11.39485 -11.31938 -11.29811 -11.28080 -11.24046 -11.22697 -11.22417 -1.46561 -1.40287 -1.37340 -1.29383 -1.27190 -1.17227 -1.14238 -1.05264 -1.01406 -0.97070 -0.89655 -0.88345 -0.86900 -0.84548 -0.77400 -0.75603 -0.74680 -0.69027 -0.68541 -0.66565 -0.64602 -0.64157 -0.63856 -0.63467 -0.61718 -0.60283 -0.57418 -0.57000 -0.55262 -0.51597 -0.50661 -0.48655 -0.48334 -0.45327 -0.44533 -0.42667 -0.37753 -0.29893 -0.28202 -0.27807 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-0.01382 0.99989 1 0.07001 0.01791 0.01533 1.45879 0.37316 0.31951 43.97 63.63 100.81 141.63 172.01 249.67 315.95 328.95 361.54 392.74 418.71 445.83 529.10 567.84 644.68 656.68 711.32 748.43 810.83 841.75 985.89 1068.61 1143.16 1170.87 1233.87 1303.82 1342.04 1405.60 1456.35 1498.20 1515.08 1540.08 1560.48 1683.99 1709.00 1717.90 1731.24 1782.99 1846.19 1889.09 1901.16 1968.81 1992.24 2003.47 2057.57 2120.73 2136.58 2167.34 2180.62 2200.64 2213.29 2251.73 2261.52 2309.79 2341.77 2349.62 2351.89 2368.58 2376.95 2393.12 2570.20 2648.80 2722.16 2820.08 4519.09 4550.23 4632.49 4654.25 4682.59 4699.32 4731.24 4739.30 4789.34 4805.94 4898.37 4933.29 5327.27 5428.79 0.253710 0.266826 0.267770 0.212650 -719.091083 -719.077967 -719.077023 -719.132143 1.848734D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@@H](C(=O)N1CCO[C@@H](C1)C(=O)[O-])[NH3+] C43705534 RHF 6-31G(d) (6D,10F) C1 202.095357 |X|Y|Z| 25.304988 50.552779 14.099952 26.225449 6 6 7 8 4 1 1 |36.858105| |12.475866|36.858105| |8.768986|17.679684|0.500000| |7.483923|12.290026|0.238693|36.858105| |5.929108|8.178221|0.167457|15.619684|73.516695| |5.871544|7.708150|0.192214|14.547701|14.984269|53.358707| |5.422786|6.460029|0.191753|7.688746|9.357860|17.717019|36.858105| |4.492642|4.610948|0.129389|5.336211|7.378059|10.629679|12.473146|36.858105| |3.625940|3.809952|0.104297|4.701637|6.994279|9.286214|7.964685|13.852131|73.516695| |3.732529|3.971225|0.103071|5.367766|8.411999|10.501449|6.676627|8.184392|23.972804|36.858105| |4.044356|4.048067|0.101718|5.334303|8.517669|9.462242|5.917009|7.442029|16.597174|17.461414|0.500000| |4.181733|4.936323|0.125621|7.850118|12.090269|17.405903|7.719885|6.739101|14.113996|12.528945|0.247682|36.858105| |2.891467|3.063099|0.080383|3.937028|6.693698|6.744804|4.425139|5.112297|13.640778|12.169559|0.244651|7.568320|36.858105| |2.554322|2.666284|0.071494|3.256818|5.469907|5.475562|3.898253|4.705047|12.589909|8.023668|0.178890|5.407101|15.672824|73.516695| |2.796894|2.995161|0.077209|3.913195|7.077827|6.282845|3.860729|4.115410|9.603349|8.239232|0.196263|7.088764|15.438522|15.106485|73.516695| |7.717762|12.633968|0.252695|7.959909|13.771256|7.185342|4.396784|3.414779|5.354396|3.212673|0.090699|3.976428|2.640227|4.108940|4.745580|53.358707| |5.723978|9.041441|0.232288|6.738316|11.737357|6.601432|4.155589|3.189386|5.074500|3.008726|0.082766|3.763930|2.520344|3.953302|4.536860|25.706657|0.500000| |6.671314|9.434281|0.185922|8.475680|18.704111|7.296415|4.164318|3.328456|5.388127|3.360741|0.095748|4.243476|2.791205|4.272588|5.138167|25.225654|0.323756|0.500000| |7.509010|8.978249|0.202001|5.837848|10.209223|5.816208|3.762370|3.057122|4.781863|2.831339|0.081070|3.349716|2.364451|3.731821|4.237269|25.739696|0.323305|0.314299|0.500000| |17.625079|8.855874|0.208814|6.753940|9.158539|8.437722|6.324986|5.546235|7.446610|4.147979|0.127035|4.395641|3.110827|4.928804|5.194015|7.598228|0.126434|0.140581|0.147565|0.500000| |17.554179|8.777639|0.211304|5.451102|8.225879|6.140155|4.419539|3.765796|5.480108|3.102042|0.092016|3.406073|2.491404|3.992599|4.290377|9.455993|0.150074|0.157994|0.217430|0.301947|0.500000| |17.571210|8.822655|0.172748|6.949511|11.148542|7.267341|4.594624|4.038183|6.098249|3.693640|0.114996|4.095569|2.914999|4.526769|5.120833|9.592367|0.143533|0.193894|0.195088|0.302668|0.298920|0.500000| |4.314951|5.295420|0.165826|6.160525|8.159315|12.492615|17.563273|8.882601|12.681920|5.823448|0.135344|6.906977|4.232887|6.814462|6.576094|5.367457|0.108759|0.103573|0.094049|0.132048|0.103038|0.103753|0.500000| |6.546362|7.636709|0.253779|7.195268|8.757947|12.252254|17.612902|8.839766|10.208373|4.988976|0.132579|5.587187|3.577927|5.736997|5.713621|6.577648|0.125248|0.120334|0.117004|0.220045|0.150481|0.141052|0.301403|0.500000| |3.905652|3.955113|0.115712|4.259670|6.087860|7.690588|8.890867|17.576875|16.949096|5.860165|0.149721|5.007526|4.252825|7.432748|6.161630|4.118067|0.079812|0.080594|0.076735|0.132483|0.095384|0.096485|0.217026|0.212323|0.500000| |5.062605|4.721980|0.126639|5.274239|7.412833|9.469943|8.863303|17.436836|16.565231|7.306631|0.224632|5.894534|4.708020|7.620213|6.961099|4.725878|0.087509|0.094542|0.087902|0.186180|0.115629|0.128664|0.174029|0.215868|0.300193|0.500000| |4.027651|4.702325|0.114747|7.587867|14.192353|12.325627|5.642272|5.057124|10.185623|8.885602|0.217278|17.773029|6.907411|8.621667|13.866766|5.501704|0.105278|0.126207|0.094503|0.112935|0.091410|0.114969|0.141653|0.126122|0.110364|0.133230|0.500000| |3.582717|4.330031|0.116135|6.281601|9.971138|12.421931|6.897757|5.830757|12.538195|8.859041|0.174121|17.577546|6.963121|9.478598|11.617302|4.941497|0.099487|0.105700|0.085287|0.103236|0.084025|0.095677|0.202699|0.140805|0.130192|0.134434|0.301001|0.500000| 718.318636 -3641.037706 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