Version2.4 2021-04-30T00:23:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(cc(=O)[nH]c1[O-])C(=O)N2CCC(CC2)C(=O)[O-] C19479719 RHF 6-31G(d) (6D,7F) c1c(cc(=O)[nH]c1[O-])C(=O)N2CCC(CC2)C(=O)[O-] C01[X(C12H12N2O5)] 87 C1 309 [O-]C(=O)C1CCN(CC1)C(=O)c1cc([O-])[nH]c(=O)c1 [O-]C(=O)C1CCN(CC1)C(=O)c1cc([O-])[nH]c(=O)c1 [O-]C(=O)C1CCN(CC1)C(=O)C2=CC(=O)NC(=C2)[O-] InChIKey=FNGNLFAGWSEKET-UHFFFAOYSA-L InChI=1S/C12H14N2O5/c15-9-5-8(6-10(16)13-9)11(17)14-3-1-7(2-4-14)12(18)19/h5-7H,1-4H2,(H,18,19)(H2,13,15,16)/p-2 InChI=1/C12H14N2O5/c15-9-5-8(6-10(16)13-9)11(17)14-3-1-7(2-4-14)12(18)19/h5-7H,1-4H2,(H,18,19)(H2,13,15,16)/p-2/fC12H12N2O5/h13H/q-2 c1c(cc(=O)[nH]c1[O-])C(=O)N2CCC(CC2)C(=O)[O-] C01[X(C12H12N2O5)] 87 C01 309 [O-]C(=O)C1CCN(CC1)C(=O)c1cc([O-])[nH]c(=O)c1 O=C([C]1[CH][C](=O)N[C]([CH]1)=O)N1CCC(CC1)[C]([O])[O] [O][C]([O])C1CCN(CC1)C(=O)[C]2[CH]C(=O)NC(=O)[CH]2 InChIKey=LVJASCAPOKTZHK-UHFFFAOYSA-N InChI=1S/C12H12N2O5/c15-9-5-8(6-10(16)13-9)11(17)14-3-1-7(2-4-14)12(18)19/h5-7H,1-4H2,(H,13,15,16) InChI=1/C12H12N2O5/c15-9-5-8(6-10(16)13-9)11(17)14-3-1-7(2-4-14)12(18)19/h5-7H,1-4H2,(H,13,15,16)/f/h13H 1393.8562685595 -944.6637201 1-A 6831.3803 70 239 309 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.31607 -20.27443 -20.27407 -20.21872 -20.21773 -15.37782 -15.36529 -11.14026 -11.10998 -11.10990 -11.06043 -11.05007 -11.04878 -11.04330 -11.00082 -10.99943 -10.98902 -10.97201 -10.97191 -1.18191 -1.15022 -1.12436 -1.10616 -1.04145 -1.00088 -0.99683 -0.87918 -0.85563 -0.81611 -0.75326 -0.71822 -0.66320 -0.63766 -0.60480 -0.58167 -0.53213 -0.49763 -0.48080 -0.46399 -0.45670 -0.43836 -0.41372 -0.40054 -0.38979 -0.38426 -0.37933 -0.37660 -0.36743 -0.35850 -0.33573 -0.33328 -0.32749 -0.31386 -0.30608 -0.29518 -0.28772 -0.28750 -0.28401 -0.23610 -0.23403 -0.23002 -0.19719 -0.18072 -0.17484 -0.17217 -0.16123 -0.13189 -0.11890 -0.11656 -0.03882 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.36494 0.40368 0.44161 0.45070 0.46330 0.47301 0.48254 0.49324 0.50849 0.51475 0.52653 0.53371 0.53950 0.55229 0.55926 0.56399 0.57324 0.59952 0.62436 0.63014 0.64050 0.64698 0.65872 0.66558 0.67102 0.68415 0.73040 0.73559 0.73940 0.75067 0.78620 0.80183 0.81860 0.85614 0.86593 0.87732 0.90699 0.95438 0.96838 0.97180 0.97365 0.98132 1.00132 1.00426 1.02565 1.03643 1.06016 1.06049 1.08890 1.09635 1.11525 1.12422 1.13492 1.13972 1.14651 1.15327 1.17386 1.17929 1.18578 1.19077 1.19656 1.20495 1.22796 1.23306 1.24545 1.24859 1.25065 1.27461 1.28532 1.29734 1.31427 1.31945 1.32798 1.33398 1.34725 1.35217 1.35735 1.35949 1.36427 1.37456 1.37901 1.39977 1.40452 1.41533 1.42139 1.43658 1.45331 1.45606 1.47160 1.48420 1.50971 1.51951 1.52775 1.54027 1.55476 1.55864 1.56866 1.57838 1.58650 1.59376 1.62322 1.65131 1.66001 1.66518 1.70334 1.70441 1.71468 1.72707 1.73722 1.74448 1.77702 1.79388 1.85004 1.85806 1.88195 1.89484 1.90687 1.90924 1.91725 1.93568 1.97000 1.98373 1.99101 2.04190 2.05659 2.06934 2.08964 2.12131 2.12820 2.13996 2.18176 2.21958 2.22576 2.23066 2.25259 2.28080 2.28865 2.30502 2.32381 2.33809 2.34978 2.35601 2.36046 2.37111 2.37612 2.38251 2.40984 2.42771 2.43222 2.44118 2.44415 2.45241 2.46256 2.47593 2.50848 2.51459 2.51943 2.53445 2.54186 2.55140 2.55528 2.56161 2.59209 2.60229 2.60720 2.61226 2.63176 2.63948 2.65099 2.70498 2.71405 2.72666 2.73526 2.74277 2.77399 2.80267 2.81097 2.83775 2.86167 2.87070 2.87929 2.89736 2.90991 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0.5593 0.3550 0.5113 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 6 6 6 6 8 7 1 6 8 6 8 7 6 6 6 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2284.8571 10846.8917 11532.0122 0.99998 0.00631 -0.00035 -0.00631 0.99998 -0.00262 0.00033 0.00263 1.00000 1 0.03791 0.00799 0.00751 0.78987 0.16638 0.15650 22.93 29.87 64.02 78.49 97.88 219.77 237.73 280.34 288.63 314.27 327.21 359.35 428.53 474.11 496.48 597.73 609.33 651.89 713.80 763.92 798.03 818.32 870.78 903.72 1000.06 1035.71 1049.74 1059.80 1131.12 1143.43 1235.74 1248.70 1253.25 1260.57 1281.13 1292.32 1346.72 1451.94 1461.23 1492.18 1533.75 1546.96 1590.01 1622.14 1636.36 1750.93 1764.44 1767.88 1782.55 1837.00 1902.63 1946.74 2002.64 2020.12 2025.46 2049.74 2072.55 2149.59 2178.97 2189.11 2190.05 2197.65 2221.15 2234.12 2278.95 2334.10 2353.27 2364.63 2381.79 2390.15 2420.87 2656.30 2673.81 2706.04 2719.22 4467.92 4500.15 4521.14 4599.15 4612.25 4707.70 4721.95 4790.24 4793.50 4873.13 4877.95 5568.89 0.254479 0.270014 0.270958 0.208042 -944.409241 -944.393706 -944.392762 -944.455678 2.110213D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1c(cc(=O)[nH]c1[O-])C(=O)N2CCC(CC2)C(=O)[O-] C19479719 RHF 6-31G(d) (6D,10F) C1 264.074622 |X|Y|Z| 30.001922 23.066976 73.478815 37.048216 13 6 7 11 2 |36.858105| |13.766987|36.858105| |7.799181|13.759848|36.858105| |6.673368|7.863395|13.403213|36.858105| |4.673410|5.313840|8.021926|15.531264|73.516695| |8.069816|7.135455|8.079841|13.733939|15.068796|53.358707| |5.854975|5.196626|5.858925|9.400808|14.065837|26.030959|0.500000| |13.387689|7.867012|6.679733|7.604580|9.484939|18.684161|0.261169|36.858105| |8.020060|5.316711|4.677963|5.337869|7.548118|11.542686|0.220007|15.544639|73.516695| |7.633593|12.587444|7.698474|5.025564|6.988025|6.200430|0.102202|5.006962|6.960156|36.858105| |5.846832|8.104068|6.146921|4.331877|6.305154|5.343140|0.090870|4.222847|6.117997|15.750582|73.516695| |5.893005|7.717486|5.658675|4.097838|5.972259|5.177787|0.088409|4.183412|6.121715|14.035772|15.039672|53.358707| |4.142827|5.005634|4.137835|3.193691|4.894553|4.039398|0.071458|3.194498|4.895293|7.885186|12.490884|17.758872|36.858105| |3.508852|3.878327|3.265974|2.679915|4.178224|3.505171|0.063333|2.810966|4.466509|5.188556|8.295161|10.461541|12.475897|36.858105| |3.362597|3.658251|3.177013|2.669443|4.199213|3.501518|0.063763|2.776814|4.439893|4.452110|6.765109|8.866151|7.525709|12.479762|36.858105| |4.212140|4.487403|3.774473|3.167479|4.858832|4.224007|0.075820|3.415194|5.383162|5.131207|7.192592|10.474910|6.558989|7.678030|12.464398|36.858105| |5.449392|6.556140|5.343234|4.125527|6.095856|5.260316|0.090892|4.168787|6.171443|7.672739|9.447749|17.731308|7.721722|6.543849|7.513272|12.462248|36.858105| |2.756894|2.874481|2.548794|2.228932|3.570154|2.980494|0.055399|2.365630|3.900794|3.314936|5.253993|5.879253|4.834948|7.365361|12.210974|7.364861|4.831742|36.858105| |2.640105|2.702617|2.430864|2.173360|3.504943|2.934245|0.055049|2.320587|3.870825|2.980228|4.680486|5.112345|3.903294|5.202167|8.040119|6.777463|4.445775|15.427822|73.516695| |2.477151|2.579330|2.297485|2.016439|3.251726|2.695867|0.050369|2.136323|3.548125|3.007839|4.945613|5.140967|4.462773|6.857375|8.026900|5.236797|3.910824|15.418251|15.201493|73.516695| |17.755894|8.831172|5.575458|4.850420|6.577897|7.766246|0.127533|8.854120|12.650565|7.000914|9.958065|7.998449|4.261312|3.747489|3.518830|4.390679|5.270437|2.920615|4.936374|4.690464|0.500000| |5.576996|8.833355|17.754538|8.862206|12.658224|7.773226|0.127597|4.854089|6.583422|7.097008|10.862529|7.454654|4.249248|3.270827|3.164495|3.612745|5.087596|2.522751|4.241018|4.070236|0.122864|0.500000| |4.011961|4.775480|3.930375|3.059067|4.701356|3.894959|0.069147|3.097653|4.781158|7.670757|14.790535|12.572245|17.675458|8.799093|5.490693|4.938432|5.662087|4.017086|5.879308|6.949705|0.116304|0.111938|0.500000| |3.637685|4.501545|4.025621|3.114994|4.889096|3.826327|0.068291|2.918671|4.473228|6.527509|10.772221|12.416759|17.427190|8.848012|6.725785|5.669687|6.814925|4.478004|6.548452|7.389634|0.100091|0.121042|0.302802|0.500000| |3.625983|3.816276|3.123958|2.606060|4.033922|3.499294|0.063355|2.883120|4.651809|4.983283|8.071397|9.303288|8.876827|17.511560|8.872480|6.917698|5.742349|6.721032|8.814130|11.613062|0.112405|0.084614|0.216171|0.173875|0.500000| |2.960019|3.259338|2.842587|2.373452|3.770118|3.089839|0.056530|2.441030|3.925564|4.228701|7.180753|7.620842|8.869052|17.586967|8.851644|5.554242|4.892515|6.822798|8.468123|13.300828|0.086921|0.080436|0.210047|0.216755|0.303744|0.500000| |3.098477|3.473267|3.149003|2.642675|4.224764|3.385360|0.061923|2.609290|4.146182|4.178486|6.440014|8.001942|6.926560|8.939302|17.393445|8.946620|6.929382|8.948937|12.133865|11.846837|0.087257|0.089709|0.140875|0.202959|0.174445|0.214951|0.500000| |4.471562|4.429425|3.586569|3.073834|4.670505|4.257367|0.076603|3.589136|5.783177|4.940784|7.023482|9.336510|5.763948|6.919219|8.854984|17.508166|8.882635|6.704641|11.235867|8.960752|0.137534|0.092587|0.130075|0.131669|0.205202|0.141176|0.174395|0.500000| |3.740845|3.913753|3.463685|3.020507|4.727720|4.041430|0.073818|3.198911|5.125479|4.173283|6.012274|7.626147|4.900070|5.557573|8.854648|17.596620|8.868969|6.833911|13.293035|8.484062|0.105800|0.092394|0.108283|0.126825|0.141284|0.124049|0.215359|0.303401|0.500000| |4.519580|5.645836|5.237490|4.063479|6.226462|4.933952|0.086570|3.686506|5.487439|6.386237|8.495270|12.403834|6.822389|5.673849|6.736569|8.854987|17.445120|4.484624|7.437940|6.529698|0.116996|0.149288|0.140982|0.197451|0.131567|0.126955|0.203768|0.174039|0.216791|0.500000| |6.849851|7.825980|6.201603|4.904358|6.969356|6.444069|0.108694|5.203978|7.457067|7.298552|8.874892|12.479587|5.647831|4.926732|5.492588|8.829477|17.673600|4.022258|6.922239|5.908470|0.174224|0.150775|0.128156|0.140630|0.129535|0.108095|0.141158|0.216925|0.211295|0.302437|0.500000| 943.417497 -5041.748098 1881.689882 -121.879386 -2338.520105 1393.856369 -944.663736 2.001321 3D12000000000001 42E2D0BADE910FFB 427173B109CD0B1D 4134190000000001 B7DC4FBDE1FC4D00 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