Version2.4 2021-04-27T11:44:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@]1(CCN(C1)C(=O)N(C)C)C(=O)[O-] C62924627 RHF 6-31G(d) (6D,7F) C[C@@]1(CCN(C1)C(=O)N(C)C)C(=O)[O-] C01[X(C9H15N2O3)] 81 C1 240 O=C(N1CC[C@](C1)(C)C(=O)[O-])N(C)C O=C(N1CC[C@](C1)(C)C(=O)[O-])N(C)C CN(C)C(=O)N1CC[C@@](C)(C1)C([O-])=O InChIKey=XPNYCMQGOVASCF-VIFPVBQESA-M InChI=1S/C9H16N2O3/c1-9(7(12)13)4-5-11(6-9)8(14)10(2)3/h4-6H2,1-3H3,(H,12,13)/p-1/t9-/m0/s1 InChI=1/C9H16N2O3/c1-9(7(12)13)4-5-11(6-9)8(14)10(2)3/h4-6H2,1-3H3,(H,12,13)/p-1/t9-/m0/s1/fC9H15N2O3/q-1 C[C@@]1(CCN(C1)C(=O)N(C)C)C(=O)[O-] C01[X(C9H15N2O3)] 81 C01 240 O=C(N1CC[C@](C1)(C)C(=O)[O-])N(C)C [O][C]([O])[C@@]1(C)CC[N]([C](=O)N(C)C)C1 CN(C)C(=O)N1CC[C@@](C)(C1)[C]([O])[O] InChIKey=RBZMAABUMBFPHN-VIFPVBQESA-N InChI=1S/C9H15N2O3/c1-9(7(12)13)4-5-11(6-9)8(14)10(2)3/h4-6H2,1-3H3/t9-/m0/s1 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1486.23350 4133.26469 4246.89170 0.99958 0.01124 0.02681 -0.00862 0.99536 -0.09582 -0.02776 0.09555 0.99504 1 0.05828 0.02096 0.02039 1.21431 0.43664 0.42496 57.58 64.51 90.70 113.87 145.74 244.84 272.29 310.86 328.08 372.67 401.53 443.14 458.08 472.68 538.64 562.18 569.13 643.21 785.33 808.27 924.36 951.17 1050.66 1215.21 1253.66 1281.96 1291.39 1360.17 1395.84 1435.10 1488.21 1556.48 1585.88 1631.27 1673.40 1696.71 1769.44 1775.00 1850.70 1851.79 1872.72 1930.33 1934.07 1983.35 1991.22 2040.23 2084.95 2107.23 2152.39 2185.06 2204.84 2239.44 2247.77 2294.04 2341.09 2348.56 2352.09 2355.69 2375.33 2377.14 2377.69 2399.60 2407.02 2422.46 2719.91 2732.96 4527.25 4531.99 4537.98 4563.35 4567.06 4650.28 4650.76 4654.70 4659.92 4711.22 4734.47 4780.70 4804.96 4809.36 4856.30 0.261641 0.275497 0.276441 0.220020 -682.820086 -682.806230 -682.805286 -682.861706 1.892336D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@@]1(CCN(C1)C(=O)N(C)C)C(=O)[O-] C62924627 RHF 6-31G(d) (6D,10F) C1 199.108267 |X|Y|Z| 23.210881 21.577572 44.755975 28.195626 5 6 7 4 1 |36.858105| |12.447931|36.858105| |7.457786|12.443239|36.858105| |5.045728|7.950307|12.506520|36.858105| |5.150169|8.006318|8.118722|12.978598|53.358707| |7.516911|12.419120|7.997653|7.864589|17.607679|36.858105| |3.849009|5.274725|5.259219|7.893890|19.182117|7.582277|36.858105| |3.245732|4.302991|4.585033|7.052934|11.533499|5.320463|15.753991|73.516695| |3.513106|4.430964|4.082445|5.169426|11.073255|6.575962|13.629462|14.946785|53.358707| |2.806610|3.397152|3.205985|3.969642|7.158864|4.454201|7.953468|12.825342|17.936712|36.858105| |3.488669|4.096184|3.766911|4.393381|8.867306|6.091252|7.747133|9.880639|17.912039|7.897036|36.858105| |7.628857|12.082746|7.376142|6.122742|8.076094|7.438499|4.625250|7.150851|5.411477|3.248027|3.478523|36.858105| |5.851018|7.979831|6.899686|5.778485|6.713403|5.356025|4.021444|6.640434|4.607237|2.879483|2.960544|15.476034|73.516695| |6.357459|8.047770|5.210811|4.757647|7.009830|6.732648|4.359036|6.660339|5.503725|3.363143|3.534838|15.451591|15.183251|73.516695| |17.474394|8.725545|6.807531|4.749475|6.693547|6.822704|3.699299|5.536691|4.655684|2.723273|3.559080|5.479749|8.057710|8.499814|0.500000| |17.568330|8.818992|5.462866|4.213253|6.211657|6.808331|3.607672|5.389941|4.703310|2.794550|3.460255|7.041475|9.257944|12.383279|0.299418|0.500000| |17.536434|8.819327|6.712922|4.491623|5.792026|5.481696|3.310304|5.163007|4.076010|2.474319|2.933849|7.020487|10.908304|10.049103|0.300395|0.301658|0.500000| |7.098687|8.784291|17.455995|8.837838|9.315515|6.891990|4.671001|7.238135|5.158025|2.988958|3.710914|5.422625|8.982589|7.519102|0.212869|0.143140|0.176367|0.500000| |6.393271|8.767158|17.648568|8.765496|7.901798|5.707860|4.271983|7.040427|4.641034|2.807656|3.127316|7.036482|14.070644|8.639560|0.157145|0.134402|0.184789|0.298856|0.500000| |4.150765|5.685747|8.663503|17.570420|12.313972|5.841894|6.900304|12.170030|6.377310|3.745495|4.139377|4.561106|7.952990|6.656971|0.114255|0.097776|0.105334|0.218792|0.193976|0.500000| |4.426392|6.735213|8.832784|17.613686|12.327981|6.310671|7.154917|12.917791|6.514132|3.905750|3.877034|6.416727|11.737355|8.799268|0.111361|0.106532|0.114017|0.174512|0.220818|0.301405|0.500000| |6.291801|8.773415|5.772217|5.925138|12.230157|17.678110|7.081796|8.973967|9.653446|4.866348|6.242493|7.303599|9.043477|14.183218|0.152860|0.181428|0.133464|0.139036|0.127829|0.128628|0.148819|0.500000| |7.344966|8.793828|6.658695|6.181839|12.284075|17.487880|6.180975|8.028484|8.061136|4.095930|6.496654|5.507087|7.590639|9.199397|0.217605|0.187172|0.145540|0.187190|0.136206|0.143236|0.136222|0.299780|0.500000| |2.657579|3.106811|2.857116|3.364148|5.929880|4.019721|5.788170|9.160858|12.557491|17.547612|7.328814|2.999862|4.696069|5.683606|0.071784|0.075137|0.065109|0.074778|0.070151|0.087767|0.091651|0.126110|0.105624|0.500000| |2.538628|3.022019|2.964483|3.684199|6.311786|3.833060|6.744545|12.138589|12.241268|17.482897|6.901312|2.847209|4.595181|5.120861|0.069542|0.069352|0.062895|0.078322|0.072733|0.101085|0.099805|0.110711|0.100937|0.299625|0.500000| |2.730965|3.352154|3.174044|3.973994|6.794494|4.197083|7.417478|13.599019|12.475175|17.665979|5.706201|3.358964|5.381868|6.206459|0.072210|0.075449|0.067858|0.080291|0.078746|0.102742|0.114295|0.128558|0.103231|0.300568|0.301271|0.500000| |4.089482|4.763087|4.365883|4.902919|10.181740|7.503276|7.314569|9.169563|12.389264|5.697459|17.709126|3.760126|5.614555|6.614719|0.119831|0.110426|0.092929|0.123458|0.097387|0.127451|0.114007|0.192315|0.256123|0.145960|0.143472|0.127315|0.500000| |2.993019|3.437643|3.321022|3.895633|7.188001|4.693781|6.387906|9.174959|12.317269|7.261896|17.445130|2.959619|4.623991|5.268111|0.086002|0.081549|0.071681|0.092743|0.078176|0.107333|0.096287|0.128908|0.139627|0.186275|0.209711|0.144975|0.301771|0.500000| |3.317313|3.731303|3.304702|3.671079|6.952014|5.314807|5.747656|7.871548|12.434084|6.948368|17.549163|3.274200|4.921629|6.145098|0.093377|0.094788|0.077716|0.090184|0.077912|0.094915|0.092588|0.163576|0.158929|0.213366|0.163118|0.144395|0.302003|0.300407|0.500000| 682.238010 -3577.170587 1323.207100 -90.548307 -1662.273783 979.192051 -683.081732 2.001237 400FFFFFFFFFFFE4 41F42C3847FFFFFD 418821C2217ECDBE 4080280000000000 BFF0000000000001 40BEECFFFFFFFFFF