Version2.4 2021-04-27T08:18:02Z 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 Cc1c(=O)n2c(nc(c(n2)[O-])[O-])nn1 C38700925 RHF 6-31G(d) (6D,7F) Cc1c(=O)n2c(nc(c(n2)[O-])[O-])nn1 C01[X(C6H5N5O3)] 51 C1 220 [O-]c1nc2nnc(c(=O)n2nc1[O-])C [O-]c1nc2nnc(c(=O)n2nc1[O-])C CC1=NN=C2N=C([O-])C(=NN2C1=O)[O-] InChIKey=SGEWTOHYGHQCSK-UHFFFAOYSA-L InChI=1S/C6H5N5O3/c1-2-5(14)11-6(9-8-2)7-3(12)4(13)10-11/h1H3,(H,10,13)(H,7,9,12)/p-2 InChI=1/C6H5N5O3/c1-2-5(14)11-6(9-8-2)7-3(12)4(13)10-11/h1H3,(H,10,13)(H,7,9,12)/p-2/fC6H3N5O3/q-2 Cc1c(=O)n2c(nc(c(n2)[O-])[O-])nn1 C01[X(C6H5N5O3)] 51 C01 220 [O-]c1nc2nnc(c(=O)n2nc1[O-])C C[C]([N]N[C]1[NH][N][C]([O])[C]([N]1)=O)=C=O CC([N]N[C]1[N]C(=O)[C]([O])[N]N1)=C=O InChIKey=XQMXVVITLKPQQY-UHFFFAOYSA-N InChI=1S/C6H5N5O3/c1-3(2-12)8-10-6-7-4(13)5(14)9-11-6/h1H3,(H2,7,10,11,13) InChI=1/C6H5N5O3/c1-3(2-12)8-10-6-7-4(13)5(14)9-11-6/h1H3,(H2,7,10,11,13)/f/h10-11H 825.1397579584 -726.7461339 1-A 3626.1474 51 169 220 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.34221 -20.21898 -20.17831 -15.32874 -15.31306 -15.25290 -15.23919 -15.23669 -11.07381 -11.06493 -11.03380 -11.01541 -11.00875 -11.00844 -1.16835 -1.09454 -1.06023 -1.02600 -0.98178 -0.90863 -0.85350 -0.79396 -0.72329 -0.66400 -0.56185 -0.55401 -0.46068 -0.45757 -0.44111 -0.40128 -0.38890 -0.37525 -0.36450 -0.34215 -0.34032 -0.32313 -0.30629 -0.27967 -0.27306 -0.25191 -0.22961 -0.19814 -0.18278 -0.16460 -0.15604 -0.12331 -0.11880 -0.06246 -0.05726 -0.00070 0.01917 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.40746 0.44492 0.46428 0.49203 0.49451 0.50664 0.52603 0.56101 0.57498 0.59480 0.65599 0.68112 0.68913 0.71441 0.75066 0.77452 0.78724 0.80867 0.84396 0.86997 0.89963 0.91337 0.94130 0.94579 1.01395 1.02689 1.03272 1.04292 1.06146 1.07495 1.09725 1.10153 1.13014 1.13297 1.15466 1.17321 1.18025 1.19908 1.20835 1.22607 1.24054 1.25061 1.25599 1.28013 1.28471 1.30915 1.33957 1.34057 1.35780 1.36259 1.37156 1.38988 1.39786 1.40469 1.41725 1.44056 1.45445 1.46472 1.47725 1.48669 1.50033 1.50986 1.55080 1.56374 1.58604 1.59107 1.60640 1.62005 1.62628 1.68543 1.69269 1.70621 1.75506 1.79029 1.79534 1.81401 1.85488 1.87734 1.89872 1.94710 1.95898 1.98387 2.00020 2.00739 2.03286 2.03791 2.06519 2.08212 2.09586 2.13597 2.17240 2.19202 2.22048 2.23789 2.26001 2.29151 2.34427 2.36001 2.37302 2.39009 2.39805 2.41763 2.43003 2.46550 2.47244 2.48175 2.50976 2.52431 2.55373 2.55753 2.57896 2.60913 2.62628 2.67525 2.69424 2.70665 2.72538 2.75841 2.76709 2.78718 2.81530 2.85149 2.86231 2.90555 2.92717 2.96984 2.99782 3.00509 3.03804 3.05596 3.07984 3.10871 3.15059 3.20239 3.22301 3.22609 3.30005 3.32170 3.34599 3.37946 3.39049 3.43468 3.45792 3.52017 3.53872 3.57227 3.59484 3.61921 3.69370 3.72016 3.74078 3.83378 3.94517 4.01509 4.18416 4.48700 4.65317 4.66975 4.78999 4.82859 4.85043 4.89240 4.94793 5.03633 5.10998 5.18271 5.20270 5.49822 5.67525

10.56582 10.7609 1.4964 -1.5945 10.9808 |XX|YY|ZZ|XY|XZ|YZ| -190.5504 -106.5659 -91.0256 8.6767 1.0848 -0.4365

|XX|YY|ZZ|XY|XZ|YZ| -61.1697 22.8147 38.3550 8.6767 1.0848 -0.4365

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 183.2374 3.7680 -0.5477 24.4568 27.4763 -46.9521 -15.5725 -3.4563 -5.7044 42.9640

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4.9467 3.3457 0.9100 3.9717 10.9025 14.0896 4.3243 2.7986 8.6007 4.8519 3.1946 1.3921 5.2714 9.2764 10.0517 23.2268 7.3788 7.3102 8.7333 44.0643 16.5627 18.4080 23.9090 31.0245 7.8891 46.6579 22.4282 158.2785 105.5802 97.0620 108.0964 57.7333 0.6848 0.6714 0.7354 0.7168 0.5869 0.7195 0.6299 0.7499 0.7087 0.7454 0.4789 0.2226 0.1632 0.7095 0.6620 0.6317 0.6993 0.7486 0.7195 0.0754 0.6555 0.7289 0.4869 0.5005 0.1335 0.1305 0.3574 0.6550 0.1415 0.7374 0.6445 0.2298 0.6691 0.5104 0.4031 0.6949 0.3315 0.3703 0.2206 0.6401 0.7498 0.7454 0.4083 0.1545 0.2423 0.1346 0.0048 0.7467 0.7218 0.2192 0.1655 0.8129 0.8034 0.8475 0.8350 0.7396 0.8369 0.7729 0.8571 0.8295 0.8541 0.6477 0.3642 0.2806 0.8301 0.7966 0.7743 0.8230 0.8562 0.8369 0.1403 0.7919 0.8432 0.6550 0.6671 0.2356 0.2309 0.5266 0.7915 0.2479 0.8488 0.7838 0.3738 0.8018 0.6758 0.5746 0.8200 0.4979 0.5405 0.3615 0.7806 0.8570 0.8541 0.5798 0.2676 0.3901 0.2373 0.0095 0.8550 0.8384 0.3596 0.2840

298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 8 7 6 7 6 6 7 8 8 7 7 1 1 1 1 1 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 15.99491 15.99491 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783

1028.82500 5647.35217 6145.56942 0.99988 0.01488 -0.00494 -0.01489 0.99989 -0.00227 0.00491 0.00235 0.99999 1 0.08419 0.01534 0.01409 1.75418 0.31957 0.29367 52.28 69.72 92.28 118.22 194.72 215.91 289.18 324.54 370.38 422.83 451.81 497.81 591.26 640.63 774.65 797.62 808.12 855.73 994.22 1015.94 1038.41 1116.52 1147.50 1213.14 1287.60 1290.68 1362.00 1510.99 1616.07 1641.87 1706.12 1746.56 1923.51 1995.75 2094.35 2121.34 2194.76 2222.36 2309.69 2317.14 2382.38 2465.71 2532.43 2658.78 2731.51 3248.67 4564.61 4636.50 4649.79 5389.98 5612.91 0.133493 0.145841 0.146786 0.092857 -726.612641 -726.600293 -726.599348 -726.653276 1.808754D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1c(=O)n2c(nc(c(n2)[O-])[O-])nn1 C38700925 RHF 6-31G(d) (6D,10F) C1 195.039239 |X|Y|Z| 14.401715 22.008734 54.167988

25.797878 6 6 7 3 3

|36.858105| |12.590486|36.858105| |7.989485|14.489144|36.858105| |5.634390|7.630386|16.053884|73.516695| |4.029701|5.141702|4.396986|6.491111|53.358707| |4.044459|5.558684|4.899326|7.238079|19.824030|36.858105| |3.217458|4.176995|3.937152|6.217792|11.204004|14.447479|53.358707| |2.727216|3.344134|3.170576|5.125159|9.743580|8.346008|19.092807|36.858105| |2.717303|3.221300|2.989730|4.782280|11.337011|6.990685|10.305210|12.253749|36.858105| |3.174626|3.761093|3.371217|5.233722|18.603210|7.914370|9.081748|7.702938|14.499419|53.358707| |2.329414|2.674746|2.517639|4.108296|7.503531|4.815821|7.192071|7.956558|15.433787|11.561868|73.516695| |2.348638|2.810674|2.720555|4.514685|6.694547|5.594406|11.546895|15.710125|7.968357|7.304535|12.454665|73.516695| |5.185537|8.329795|6.939543|9.402405|11.305523|13.903636|11.213380|5.380083|4.656646|7.157514|6.361814|7.435545|53.358707| |7.857356|13.780898|7.744650|9.424932|9.655064|7.970897|7.268696|4.095272|3.921619|6.392413|5.579242|5.887677|18.190917|53.358707| |17.516720|8.921133|6.117211|8.264946|5.007243|3.757485|4.168053|2.601575|2.566194|4.014059|3.939320|4.025010|6.505291|9.673939|0.500000| |17.514498|8.902683|6.154651|8.226604|5.752719|3.976681|4.263849|2.725212|2.811842|4.596659|4.300963|4.145826|6.468840|9.642355|0.302264|0.500000| |17.513659|8.726261|7.622427|10.645494|4.623358|3.427727|3.850720|2.434458|2.418158|3.772858|3.745360|3.790810|5.802851|7.692509|0.299224|0.299510|0.500000| |4.801982|6.000812|4.790282|6.810998|26.103389|9.697018|8.163508|5.222500|6.002927|12.667878|7.940597|6.969342|10.722259|11.535818|0.118984|0.146470|0.108725|0.500000| |4.557399|6.740195|6.017556|8.721440|8.386953|9.805838|10.885476|5.121135|4.167763|5.999362|5.866447|7.437545|25.902629|12.608991|0.123013|0.113089|0.107195|0.159119|0.500000| 725.706130 -3389.506581 1203.240036 -91.325541 -1551.885956 825.139817 -726.746139 2.001433 3CC8000000000001 423735DAB5D40002 41CDB592D4428F5F 4058000000000001 BBD79CA100000000 40EF2BC000000000