Version2.4 2021-07-01T11:14:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/3-21G OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1I)c2nc([nH]n2)N)N C62824375 RHF 3-21G (6D,7F) c1cc(c(cc1I)c2nc([nH]n2)N)N C01[X(C8H8I1N5)] 60 C1 166 Ic1ccc(c(c1)c1n[nH]c(n1)N)N Ic1ccc(c(c1)c1n[nH]c(n1)N)N Nc1[nH]nc(n1)c2cc(I)ccc2N InChIKey=JMSOVVDBLRYGDZ-UHFFFAOYSA-N InChI=1S/C8H8IN5/c9-4-1-2-6(10)5(3-4)7-12-8(11)14-13-7/h1-3H,10H2,(H3,11,12,13,14) InChI=1/C8H8IN5/c9-4-1-2-6(10)5(3-4)7-12-8(11)14-13-7/h1-3H,10H2,(H3,11,12,13,14)/f/h14H,11H2 c1cc(c(cc1I)c2nc([nH]n2)N)N C01[X(C8H8I1N5)] 60 C01 166 Ic1ccc(c(c1)c1n[nH]c(n1)N)N I[C]1[CH][CH][C]([C]([CH]1)[C]1[N]N[C]([N]1)N)N N[C]1[CH][CH][C](I)[CH][C]1[C]2[N]N[C](N)[N]2 InChIKey=JMSOVVDBLRYGDZ-UHFFFAOYSA-N InChI=1S/C8H8IN5/c9-4-1-2-6(10)5(3-4)7-12-8(11)14-13-7/h1-3H,10H2,(H3,11,12,13,14) InChI=1/C8H8IN5/c9-4-1-2-6(10)5(3-4)7-12-8(11)14-13-7/h1-3H,10H2,(H3,11,12,13,14)/f/h14H,11H2 1281.5538558279 -7464.441241 1-A 5551.6975 72 94 166 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| ********** -180.05350 -168.29325 -168.29209 -168.29196 -37.80543 -32.69990 -32.69604 -32.69582 -24.14923 -24.14748 -24.14720 -24.14327 -24.14326 -15.56564 -15.52103 -15.51580 -15.47098 -15.46562 -11.32020 -11.25132 -11.23736 -11.20531 -11.18833 -11.18278 -11.17994 -11.16651 -7.22776 -5.36131 -5.35074 -5.35009 -2.40335 -2.39894 -2.39848 -2.38672 -2.38672 -1.42098 -1.26047 -1.23052 -1.19426 -1.14288 -1.11660 -1.03012 -0.99920 -0.87877 -0.86137 -0.84360 -0.81966 -0.79357 -0.75589 -0.71341 -0.70799 -0.69770 -0.65476 -0.64732 -0.62209 -0.60739 -0.59271 -0.58765 -0.55379 -0.50833 -0.50260 -0.48340 -0.46012 -0.43987 -0.43290 -0.42088 -0.35539 -0.35454 -0.34814 -0.32300 -0.27089 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11980 0.13566 0.16963 0.21870 0.23315 0.27716 0.27933 0.28482 0.30524 0.30962 0.35593 0.37128 0.39047 0.40143 0.41392 0.45659 0.46745 0.49061 0.50593 0.52554 0.56485 0.57231 0.59014 0.60039 0.60491 0.63464 0.64548 0.65418 0.72655 0.75614 0.84770 0.89290 0.94732 0.95656 0.96296 0.97868 0.98953 1.02201 1.02437 1.03786 1.04865 1.06109 1.09520 1.09695 1.11350 1.11361 1.14868 1.16190 1.16462 1.21881 1.24849 1.25163 1.27720 1.31818 1.34809 1.38056 1.41631 1.41677 1.42309 1.45237 1.45507 1.48500 1.49658 1.51010 1.52025 1.52133 1.55926 1.57324 1.58160 1.62397 1.68486 1.68869 1.71934 1.76808 1.79560 1.79811 1.81906 1.84666 1.92895 1.96388 2.00577 2.01703 2.10797 2.21870 2.27871 2.40760 2.70860 2.85713 3.06159 3.23417 3.28431 3.57334 4.69639 229.08649

10.63113 -6.5163 -0.5558 -0.0000 6.5400 |XX|YY|ZZ|XY|XZ|YZ| -68.3533 -83.0095 -111.3687 15.1842 -0.0013 0.0012

|XX|YY|ZZ|XY|XZ|YZ| 19.2239 4.5676 -23.7915 15.1842 -0.0013 0.0012

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -130.9845 -27.1615 0.0007 -16.8820 -90.7617 0.0147 41.9273 -18.3103 -0.0128 -0.0108

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