Version2.4 2021-04-27T05:58:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1c2nc([nH]n2)N)Cl)Cl C03723266 RHF 6-31G(d) (6D,7F) c1cc(c(cc1c2nc([nH]n2)N)Cl)Cl C01[X(C8H6Cl2N4)] 54 C1 230 Clc1ccc(cc1Cl)c1n[nH]c(n1)N Clc1ccc(cc1Cl)c1n[nH]c(n1)N Nc1[nH]nc(n1)c2ccc(Cl)c(Cl)c2 InChIKey=KNQIWEIFYNWGJN-UHFFFAOYSA-N InChI=1S/C8H6Cl2N4/c9-5-2-1-4(3-6(5)10)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14) InChI=1/C8H6Cl2N4/c9-5-2-1-4(3-6(5)10)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14)/f/h14H,11H2 c1cc(c(cc1c2nc([nH]n2)N)Cl)Cl C01[X(C8H6Cl2N4)] 54 C01 230 Clc1ccc(cc1Cl)c1n[nH]c(n1)N N[C]1[NH][N][C]([N]1)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl N[C]1[N][C]([N]N1)[C]2[CH][CH][C](Cl)[C](Cl)[CH]2 InChIKey=KNQIWEIFYNWGJN-UHFFFAOYSA-N InChI=1S/C8H6Cl2N4/c9-5-2-1-4(3-6(5)10)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14) InChI=1/C8H6Cl2N4/c9-5-2-1-4(3-6(5)10)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14)/f/h14H,11H2 1008.4119829512 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10099 0.12875 0.18036 0.19032 0.21690 0.23575 0.25109 0.26347 0.26719 0.28693 0.31280 0.34409 0.37825 0.38764 0.41132 0.43499 0.45437 0.46223 0.47993 0.50154 0.51385 0.53933 0.55438 0.56729 0.59632 0.61625 0.61700 0.63766 0.66992 0.67467 0.68386 0.70839 0.72831 0.73698 0.74214 0.76427 0.77702 0.80595 0.80697 0.81104 0.82331 0.82400 0.83021 0.83670 0.85989 0.88322 0.88420 0.88575 0.93520 0.95584 0.96457 0.97526 0.99220 0.99390 1.02262 1.02752 1.02973 1.03725 1.07453 1.09771 1.09997 1.10845 1.11886 1.13190 1.13591 1.14232 1.14761 1.15205 1.16127 1.16273 1.17545 1.18306 1.20659 1.23889 1.24573 1.27472 1.27549 1.30305 1.32417 1.34606 1.36893 1.40520 1.41310 1.42871 1.48112 1.48246 1.48879 1.50379 1.53289 1.56331 1.59389 1.61618 1.62254 1.63308 1.65729 1.70724 1.71546 1.72644 1.75208 1.77766 1.77842 1.80701 1.80962 1.82189 1.83627 1.84838 1.91632 1.93936 2.07608 2.10087 2.11034 2.13337 2.14479 2.21253 2.24599 2.27628 2.32366 2.32434 2.35135 2.37926 2.39825 2.40250 2.44586 2.45016 2.45860 2.48377 2.53495 2.54217 2.57051 2.57471 2.62116 2.62715 2.63655 2.65690 2.70077 2.71337 2.84159 2.86757 2.91068 2.92408 2.93612 2.94832 2.95192 2.99560 3.03959 3.04860 3.05988 3.09113 3.13014 3.15557 3.18600 3.24937 3.29433 3.42783 3.47324 3.54077 3.71437 3.79743 4.23957 4.31588 4.45064 4.51015 4.52049 4.57134 4.61608 4.68924 4.71909 4.75073 4.78768 4.84605 4.93409 5.15648 11.24882 -7.6008 -0.6878 0.0042 7.6318 |XX|YY|ZZ|XY|XZ|YZ| -60.5447 -89.0855 -97.7745 -4.6608 -0.0242 -0.0048 |XX|YY|ZZ|XY|XZ|YZ| 21.9235 -6.6172 -15.3063 -4.6608 -0.0242 -0.0048 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -298.8361 -7.2630 0.0025 -19.9967 14.7641 0.1424 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-1443.045025 -1443.033973 -1443.033028 -1443.083867 1.705148D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1cc(c(cc1c2nc([nH]n2)N)Cl)Cl C03723266 RHF 6-31G(d) (6D,10F) C1 227.996952 |X|Y|Z| 26.588821 61.903795 8.526027 24.120576 11 6 7 8 3 |36.858105| |13.790837|36.858105| |7.935854|13.760274|36.858105| |6.878643|7.949981|13.718944|36.858105| |7.952005|6.896764|7.940259|13.783027|36.858105| |13.728420|7.936972|6.851881|7.921311|13.726641|36.858105| |7.668934|5.076247|4.475830|5.071054|7.666295|12.907072|36.858105| |6.571820|4.450992|3.727787|3.898768|5.103704|7.674552|14.002911|53.358707| |4.583809|3.444681|3.047469|3.262655|4.181915|5.436033|9.146430|19.900437|36.858105| |4.208298|3.274001|3.042965|3.422877|4.542972|5.437095|9.219770|11.996930|14.287949|53.358707| |3.470510|2.820526|2.679859|3.022011|3.870636|4.332259|6.330068|8.286546|9.014172|26.126393|0.500000| |5.188871|3.945072|3.755223|4.471329|6.616943|7.837141|14.761736|11.588798|8.656884|19.053805|0.258089|53.358707| |3.635892|2.878049|2.552406|2.666111|3.235662|3.991075|5.596177|10.995001|14.122263|10.932942|0.192047|7.411536|53.358707| |4.228668|4.749332|6.969315|10.973433|7.096975|4.778408|3.690406|4.043451|2.640513|3.870028|0.072686|4.855475|3.030580|448.794386| |4.783652|7.087776|10.983642|6.966933|4.748236|4.220036|3.180279|3.812066|2.389904|3.244536|0.059939|3.821484|2.830704|47.579762|448.794386| |17.762561|8.931586|5.648832|4.958458|5.657840|8.934215|7.097355|10.154440|4.941534|5.722272|0.095808|6.528742|5.477041|27.419617|31.724645|0.500000| |8.918723|17.752057|8.966671|5.662251|4.967097|5.643835|4.125067|5.268683|3.065370|3.892200|0.069400|4.491383|3.609155|31.482934|54.643541|0.214684|0.500000| |5.654459|4.968468|5.656500|8.961055|17.770077|8.918674|7.077344|6.405859|4.147285|6.602030|0.118089|10.095794|4.364658|54.631750|31.467817|0.124358|0.107834|0.500000| |3.613118|2.877196|2.503104|2.550163|3.022246|3.760898|4.949906|10.029429|9.433596|7.996007|0.141934|6.151712|26.124844|17.016253|16.528433|0.115315|0.075069|0.081341|0.500000| |3.098189|2.529880|2.293671|2.416398|2.897501|3.423923|4.613305|7.978050|9.249927|9.794739|0.198688|6.563482|26.156823|16.620643|15.262252|0.092856|0.065039|0.081475|0.309496|0.500000| 1442.087499 -5429.628814 1661.338272 -125.402377 -2451.605421 1008.412056 -1443.193365 2.000767 4038000000000003 424F5117A1200000 41E147392CC234F7 40C2780000000001 B7A16C2614EA0800 41B8CDC072000000