Version2.4 2021-04-27T11:10:09Z 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(ccc1[C@H](c2ccn[nH]2)Br)Br C62779219 RHF 6-31G(d) (6D,7F) c1cc(ccc1[C@H](c2ccn[nH]2)Br)Br C01[X(C10H8Br2N2)] 60 C1 256 Br[C@@H](c1ccn[nH]1)c1ccc(cc1)Br Br[C@@H](c1ccn[nH]1)c1ccc(cc1)Br Br[C@@H](c1[nH]ncc1)c2ccc(Br)cc2 InChIKey=LAWNWWPYHRUZHT-SNVBAGLBSA-N InChI=1S/C10H8Br2N2/c11-8-3-1-7(2-4-8)10(12)9-5-6-13-14-9/h1-6,10H,(H,13,14)/t10-/m1/s1 InChI=1/C10H8Br2N2/c11-8-3-1-7(2-4-8)10(12)9-5-6-13-14-9/h1-6,10H,(H,13,14)/t10-/m1/s1/f/h14H c1cc(ccc1[C@H](c2ccn[nH]2)Br)Br C01[X(C10H8Br2N2)] 60 C01 256 Br[C@@H](c1ccn[nH]1)c1ccc(cc1)Br Br[C@@H]([C]1[CH][CH][N][NH]1)[C]1[CH][CH][C]([CH][CH]1)Br Br[C]1[CH][CH][C]([CH][CH]1)[C@@H](Br)[C]2[CH][CH][N]N2 InChIKey=LAWNWWPYHRUZHT-SNVBAGLBSA-N InChI=1S/C10H8Br2N2/c11-8-3-1-7(2-4-8)10(12)9-5-6-13-14-9/h1-6,10H,(H,13,14)/t10-/m1/s1 InChI=1/C10H8Br2N2/c11-8-3-1-7(2-4-8)10(12)9-5-6-13-14-9/h1-6,10H,(H,13,14)/t10-/m1/s1/f/h14H 1453.6377614026 -5631.9916349 1-A 6363.0378 76 180 256 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07202 -490.06890 -64.48352 -64.48041 -58.62302 -58.62116 -58.62105 -58.61922 -58.61748 -58.61739 -15.64771 -15.59389 -11.33450 -11.30961 -11.29408 -11.27317 -11.26091 -11.25997 -11.25963 -11.25871 -11.25648 -11.23017 -9.73187 -9.72793 -7.48113 -7.47662 -7.47227 -7.47227 -7.46836 -7.46806 -3.22007 -3.21578 -3.21575 -3.21528 -3.21157 -3.21123 -3.20550 -3.20549 -3.20158 -3.20157 -1.40026 -1.19936 -1.14719 -1.10213 -1.07230 -1.04756 -1.03679 -0.98179 -0.91611 -0.86503 -0.83125 -0.82032 -0.81405 -0.73326 -0.69811 -0.66192 -0.65401 -0.63250 -0.62058 -0.61239 -0.60770 -0.59807 -0.57358 -0.55379 -0.52541 -0.51284 -0.50256 -0.46088 -0.44060 -0.42021 -0.41912 -0.41364 -0.37270 -0.36152 -0.35304 -0.33467 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08511 0.11809 0.14911 0.16204 0.18724 0.22129 0.23670 0.25220 0.26335 0.28396 0.28586 0.30680 0.31265 0.32485 0.34708 0.37210 0.37949 0.39889 0.41212 0.43429 0.44090 0.44933 0.47563 0.48375 0.49257 0.51579 0.56942 0.60120 0.60942 0.62157 0.63614 0.64363 0.64736 0.65429 0.66062 0.66985 0.67764 0.68181 0.68600 0.68774 0.70138 0.71473 0.72145 0.74025 0.76460 0.78290 0.79078 0.79629 0.80179 0.80588 0.81643 0.82192 0.83400 0.84939 0.85699 0.87120 0.90321 0.91661 0.93558 0.95044 0.95461 0.96592 0.99479 0.99662 1.01894 1.02549 1.03844 1.04276 1.07222 1.07463 1.08120 1.09296 1.10349 1.10679 1.12436 1.14192 1.14315 1.14709 1.17098 1.17407 1.20273 1.22443 1.23546 1.27092 1.28042 1.30428 1.34805 1.35505 1.39245 1.41413 1.43712 1.45583 1.47820 1.49753 1.50768 1.55378 1.59899 1.62072 1.63989 1.67419 1.68566 1.68779 1.72533 1.74040 1.74438 1.75602 1.76513 1.82212 1.82385 1.83608 1.84725 1.89835 1.95766 2.00985 2.06748 2.08339 2.08939 2.11648 2.14087 2.16350 2.20375 2.23444 2.24000 2.30066 2.30745 2.32969 2.37375 2.40331 2.44080 2.44926 2.46269 2.46873 2.49174 2.50761 2.52821 2.53214 2.58361 2.59095 2.61607 2.62291 2.65102 2.70103 2.71744 2.74442 2.76836 2.83086 2.90070 2.94968 2.95620 2.97148 2.99066 3.00214 3.06017 3.09792 3.11821 3.13597 3.15530 3.16102 3.22231 3.38177 3.41581 3.43380 3.52196 3.77748 4.22367 4.47924 4.48990 4.51889 4.54089 4.55126 4.67792 4.73812 4.73851 4.83319 4.96047 5.12719 9.27196 9.31693 74.47956 75.24319

11.42270 -0.3644 -0.2618 1.9213 1.9730 |XX|YY|ZZ|XY|XZ|YZ| -120.1348 -106.8449 -101.6099 -0.1376 4.4931 0.3507

|XX|YY|ZZ|XY|XZ|YZ| -10.6049 2.6850 7.9200 -0.1376 4.4931 0.3507

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -92.8066 -46.7672 -15.2942 -29.4235 -28.6375 12.2703 -10.9750 -21.5537 8.8362 27.6516

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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 6 6 6 6 6 6 6 1 6 6 6 7 7 1 35 35 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 78.91834 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

2519.0947 10652.4180 12442.8486 0.99943 0.03362 0.00148 -0.03359 0.99930 -0.01632 -0.00203 0.01626 0.99987 1 0.03438 0.00813 0.00696 0.71642 0.16942 0.14504 30.84 67.86 93.10 107.75 187.99 229.76 309.20 368.48 462.92 483.94 517.95 602.45 658.35 799.71 871.15 975.59 996.00 1037.75 1063.69 1114.11 1166.76 1211.70 1282.68 1322.37 1359.68 1373.26 1458.36 1470.58 1576.51 1592.04 1599.03 1620.79 1636.46 1695.52 1727.66 1787.10 1811.37 1864.45 1891.17 1895.38 1945.02 2022.38 2059.99 2108.60 2192.50 2249.38 2298.74 2391.13 2403.95 2543.27 2555.86 2592.73 4799.66 4849.16 4887.30 4901.95 4909.86 4943.44 4968.11 5631.06 0.173503 0.185187 0.186131 0.131184 -5631.818132 -5631.806448 -5631.805504 -5631.860451 1.842931D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1cc(ccc1[C@H](c2ccn[nH]2)Br)Br C62779219 RHF 6-31G(d) (6D,10F) C1 313.905421 |X|Y|Z| 70.171308 33.962005 16.937934

34.303448 12 6 7 10 2

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