Version2.4 2021-04-27T07:31:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 16-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(c(nn1C(=O)[O-])C(=O)[O-])C(=O)[O-] C26960904 RHF 6-31G(d) (6D,7F) c1c(c(nn1C(=O)[O-])C(=O)[O-])C(=O)[O-] C01[X(C6H1N2O6)] 39 C1 212 [O-]C(=O)c1nn(cc1C(=O)[O-])C(=O)[O-] [O-]C(=O)c1nn(cc1C(=O)[O-])C(=O)[O-] [O-]C(=O)n1cc(C([O-])=O)c(n1)C([O-])=O InChIKey=JIQOYVABIODEOW-UHFFFAOYSA-K InChI=1S/C6H4N2O6/c9-4(10)2-1-8(6(13)14)7-3(2)5(11)12/h1H,(H,9,10)(H,11,12)(H,13,14)/p-3 InChI=1/C6H4N2O6/c9-4(10)2-1-8(6(13)14)7-3(2)5(11)12/h1H,(H,9,10)(H,11,12)(H,13,14)/p-3/fC6HN2O6/q-3 c1c(c(nn1C(=O)[O-])C(=O)[O-])C(=O)[O-] C01[X(C6H1N2O6)] 39 C01 212 [O-]C(=O)c1nn(cc1C(=O)[O-])C(=O)[O-] O=[C]([O])N1[N][C]([C]([CH]1)[C]([O])=O)[C]([O])[O] [O][C]([O])[C]1[N]N([CH][C]1C([O])=O)C([O])=O InChIKey=XMTKRNWPDBNAHD-UHFFFAOYSA-N InChI=1S/C6HN2O6/c9-4(10)2-1-8(6(13)14)7-3(2)5(11)12/h1H InChI=1/C6HN2O6/c9-4(10)2-1-8(6(13)14)7-3(2)5(11)12/h1H 833.0804173146 -785.6538117 1-A 2873.7575 51 161 212 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.09870 -20.09813 -20.05957 -20.05921 -20.05612 -20.05609 -15.21891 -15.16194 -10.96959 -10.90721 -10.90300 -10.85636 -10.83752 -10.79862 -1.01089 -0.95016 -0.94305 -0.93347 -0.88689 -0.83649 -0.83546 -0.69300 -0.63423 -0.44670 -0.42023 -0.34282 -0.30602 -0.27270 -0.25615 -0.22978 -0.21122 -0.20798 -0.18755 -0.17894 -0.17004 -0.14995 -0.14911 -0.12578 -0.10799 -0.05276 -0.03814 -0.01301 -0.00612 0.01121 0.02517 0.02874 0.03652 0.04075 0.04246 0.06680 0.07588 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.55913 0.62525 0.67037 0.69684 0.70757 0.77714 0.80119 0.84185 0.86910 0.87922 0.88296 0.92475 0.93609 0.98316 0.99017 1.02010 1.03990 1.06221 1.08304 1.10028 1.13046 1.17417 1.18694 1.22973 1.24805 1.26800 1.28027 1.28591 1.28825 1.29816 1.31690 1.32854 1.34770 1.39545 1.40906 1.42197 1.42617 1.43055 1.46455 1.47709 1.49486 1.49746 1.53212 1.53344 1.54897 1.56083 1.57433 1.58996 1.59608 1.62673 1.66924 1.67866 1.70397 1.70856 1.71997 1.72819 1.74720 1.78325 1.78684 1.80443 1.82599 1.82705 1.87382 1.89874 1.92082 1.95292 1.96616 1.99142 2.00390 2.02222 2.06580 2.09815 2.10944 2.14404 2.16488 2.18108 2.18240 2.19692 2.22785 2.30016 2.30096 2.33762 2.39424 2.42556 2.45126 2.48217 2.48326 2.49354 2.51004 2.52307 2.55285 2.56048 2.58299 2.58323 2.59517 2.59858 2.62980 2.63413 2.68900 2.69736 2.70655 2.71347 2.72335 2.72717 2.74115 2.74437 2.77649 2.79168 2.85227 2.86666 2.90745 2.91515 2.93132 2.93999 3.00514 3.03423 3.03548 3.08113 3.08340 3.09991 3.21342 3.28727 3.30376 3.31122 3.33988 3.35901 3.38690 3.50993 3.51666 3.52839 3.56055 3.57778 3.63319 3.66300 3.67304 3.68256 3.72189 3.73362 3.77898 3.79474 3.80015 3.83412 3.98428 4.00664 4.04075 4.08064 4.15373 4.70899 4.75907 4.77776 4.81855 4.91303 4.92423 5.06095 5.08755 5.11684 5.24500 5.29102 5.32863 5.35625 5.56659

13.14980 -3.6863 1.7697 0.0008 4.0891 |XX|YY|ZZ|XY|XZ|YZ| -189.8854 -146.7203 -88.5919 -1.1673 0.0007 0.0001

|XX|YY|ZZ|XY|XZ|YZ| -48.1528 -4.9878 53.1406 -1.1673 0.0007 0.0001

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 92.9306 -33.0805 -0.0034 -72.1660 12.0540 0.0285 -20.7468 20.0089 -0.0167 -0.0378

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1855.20422 3380.20394 4952.66174 0.99998 -0.00576 -0.00000 0.00576 0.99998 0.00000 0.00000 -0.00000 1.00000 1 0.04669 0.02562 0.01749 0.97280 0.53391 0.36440 38.10 97.97 118.77 158.94 187.20 222.36 287.41 382.57 463.82 499.37 538.81 733.02 752.33 860.51 950.84 959.40 1216.35 1245.80 1268.72 1278.77 1302.89 1308.98 1341.56 1474.89 1542.01 1719.47 1740.36 1974.31 2040.92 2131.57 2174.43 2212.01 2232.42 2351.55 2497.49 2654.33 2668.17 2756.03 5044.85 0.084600 0.095403 0.096347 0.045256 -785.569211 -785.558409 -785.557464 -785.608556 1.713634D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1c(c(nn1C(=O)[O-])C(=O)[O-])C(=O)[O-] C26960904 RHF 6-31G(d) (6D,10F) C1 196.983461 |X|Y|Z| 31.203359 41.994125 11.686526

24.832766 5 6 7 3 2

|36.858105| |13.986279|36.858105| |8.669988|13.171198|36.858105| |8.589762|8.406910|14.611015|53.358707| |14.137806|8.613686|8.910697|19.074694|53.358707| |7.638407|5.263842|5.382386|10.424799|17.829482|36.858105| |5.364617|4.247746|4.718810|9.335124|11.326570|15.549182|73.516695| |6.945296|4.678739|4.348572|7.336992|11.474771|15.384110|15.231485|73.516695| |5.117073|6.991445|12.339236|10.619208|7.204732|3.880610|6.551075|5.780718|36.858105| |4.322270|5.562597|8.057432|8.298968|6.075654|3.453885|5.933684|5.230446|15.389531|73.516695| |4.322018|5.561667|8.057336|8.300285|6.075990|3.454141|5.933872|5.231028|15.389343|15.222042|73.516695| |7.499008|12.503408|6.972664|6.889251|7.063357|3.805709|5.682321|6.462421|5.410269|8.299807|8.298060|36.858105| |6.799487|8.120725|5.078145|5.672106|6.290312|3.625242|5.332120|6.522753|4.029445|6.421921|6.420326|15.232862|73.516695| |5.259634|8.025553|6.121759|5.964482|5.661619|3.179257|4.956888|5.323107|5.712709|8.995206|8.994478|15.424506|15.256473|73.516695| |17.878464|8.659909|5.860359|8.049026|12.318080|6.904454|8.555837|13.517224|4.002939|6.255770|6.255399|6.542336|12.590576|8.216932|0.500000| 784.456919 -3567.225732 1259.196126 -95.161605 -1618.734292 833.080477 -785.653815 2.001526 4010000000000000 42545C0C20000001 41EA52CF07C1F07D 4051800000000000 4010000000000000 40C22F0000000000