Version2.4 2021-04-27T07:04:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2ncc(n2c1)[C@H](C)C[NH3+] C31935574 RHF 6-31G(d) (6D,7F) Cc1ccc2ncc(n2c1)[C@H](C)C[NH3+] C01[X(C11H16N3)] 84 C1 242 [NH3+]C[C@H](c1cnc2n1cc(C)cc2)C [NH3+]C[C@H](c1cnc2n1cc(C)cc2)C C[C@H](C[NH3+])c1cnc2ccc(C)cn12 InChIKey=ZYICBGTWPWDQQN-SECBINFHSA-O InChI=1S/C11H15N3/c1-8-3-4-11-13-6-10(9(2)5-12)14(11)7-8/h3-4,6-7,9H,5,12H2,1-2H3/p+1/t9-/m1/s1 InChI=1/C11H15N3/c1-8-3-4-11-13-6-10(9(2)5-12)14(11)7-8/h3-4,6-7,9H,5,12H2,1-2H3/p+1/t9-/m1/s1/fC11H16N3/h12H/q+1 Cc1ccc2ncc(n2c1)[C@H](C)C[NH3+] C01[X(C11H16N3)] 84 C01 242 [NH3+]C[C@H](c1cnc2n1cc(C)cc2)C C[C@@H]([C]1[CH][N][C]2[CH]=[CH][C](=CN12)C)C[NH3] C[C@H](C[NH3])[C]1[CH][N][C]2C=CC(=CN12)C InChIKey=MSHUHCHMMNZMJT-SECBINFHSA-N InChI=1S/C11H16N3/c1-8-3-4-11-13-6-10(9(2)5-12)14(11)7-8/h3-4,6-7,9H,5H2,1-2,12H3/t9-/m1/s1 InChI=1/C11H16N3/c1-8-3-4-11-13-6-10(9(2)5-12)14(11)7-8/h3-4,6-7,9H,5H2,1-2,12H3/t9-/m1/s1 892.4922832846 -588.9850151 1-A 3257.1552 51 191 242 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.89509 -15.74861 -15.63291 -11.47452 -11.41571 -11.39583 -11.38318 -11.37474 -11.37067 -11.35797 -11.34771 -11.33871 -11.33452 -11.31722 -1.51678 -1.47309 -1.31283 -1.26509 -1.21711 -1.14809 -1.12632 -1.10282 -1.04674 -1.01095 -0.97606 -0.97136 -0.94670 -0.93368 -0.89783 -0.85231 -0.81409 -0.80048 -0.77252 -0.75645 -0.75492 -0.73598 -0.72560 -0.71722 -0.69069 -0.67292 -0.66555 -0.66043 -0.65677 -0.64068 -0.62534 -0.60230 -0.56047 -0.52665 -0.52549 -0.42306 -0.38975 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.02025 0.01943 0.05009 0.05628 0.05953 0.08648 0.10503 0.12533 0.13299 0.14405 0.16210 0.17075 0.18321 0.18615 0.18992 0.20060 0.21457 0.22172 0.22516 0.24681 0.25645 0.27399 0.28381 0.28853 0.31073 0.32797 0.35081 0.38991 0.39563 0.40296 0.43782 0.49391 0.49667 0.51888 0.53966 0.56274 0.59445 0.60159 0.61120 0.62755 0.63481 0.65120 0.67233 0.67384 0.68169 0.69522 0.70288 0.70538 0.72447 0.74165 0.74616 0.76156 0.79032 0.79417 0.80542 0.81294 0.83295 0.84390 0.87026 0.88271 0.89242 0.90365 0.90894 0.91952 0.92194 0.93006 0.93534 0.95332 0.96681 0.97472 0.98814 1.01024 1.01962 1.02603 1.03515 1.04148 1.04758 1.04821 1.05617 1.06239 1.07026 1.08391 1.10384 1.10973 1.12463 1.13288 1.15059 1.17408 1.19161 1.21619 1.21899 1.28682 1.31887 1.32791 1.35890 1.37305 1.39654 1.42169 1.44842 1.46911 1.49652 1.50542 1.53413 1.55991 1.57461 1.60452 1.61122 1.64447 1.66230 1.66879 1.68080 1.70796 1.76420 1.78215 1.82471 1.85048 1.89011 1.92615 1.96362 1.99321 1.99839 2.02308 2.05700 2.07181 2.07791 2.09241 2.09648 2.11372 2.12783 2.14388 2.15161 2.19970 2.21633 2.23157 2.24514 2.27819 2.28984 2.31851 2.35597 2.36864 2.38921 2.42095 2.43307 2.44331 2.46414 2.46619 2.48715 2.50912 2.53848 2.54895 2.56537 2.57754 2.58016 2.61394 2.63946 2.64077 2.67053 2.68985 2.74314 2.78264 2.79097 2.83758 2.88496 2.90095 2.91305 2.96217 2.97545 2.99323 3.03221 3.06773 3.10223 3.21184 3.24729 3.32045 3.43046 3.55858 3.77071 3.97685 4.42562 4.43237 4.47128 4.49042 4.54191 4.57804 4.58918 4.62808 4.64851 4.77153 4.80491 4.93386 5.09149 10.05453 15.2866 -6.8104 -2.5801 16.9327 |XX|YY|ZZ|XY|XZ|YZ| 11.4374 -79.9585 -80.4904 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7.3619 0.8102 79.3058 121.0812 118.0834 1.7431 2.4406 1.8093 0.8032 0.6324 1.2375 0.3255 0.3490 0.3095 1.1701 0.6789 1.3249 1.2238 0.4263 3.9413 0.4614 6.6131 2.2730 0.0846 2.3248 0.8888 5.4597 2.3119 2.1655 12.3427 4.3159 5.6147 6.0131 1.4029 10.6435 2.7905 6.1632 4.9655 3.3062 3.1950 0.8284 11.4795 1.1254 3.0439 5.4019 12.7038 2.7235 22.8412 5.0480 18.0824 2.6871 18.0532 19.8150 96.9200 10.3740 15.9104 30.2027 10.4885 5.1991 14.3918 6.4697 17.8236 10.2027 20.3445 21.2049 5.8018 127.6235 26.5667 28.0265 16.3467 5.6445 7.5308 4.7388 47.3632 165.4245 174.5861 54.9022 108.7339 67.0020 56.0254 45.4904 33.5656 90.9825 94.0980 25.9184 152.1631 77.4473 52.9484 27.0801 0.7337 0.7476 0.6950 0.7438 0.7427 0.7482 0.7187 0.7494 0.3036 0.3680 0.4987 0.1815 0.1450 0.7119 0.7456 0.7495 0.2375 0.6776 0.2046 0.7121 0.5237 0.3145 0.2038 0.7156 0.0597 0.7066 0.7350 0.1503 0.7171 0.5321 0.5842 0.1897 0.7014 0.6081 0.0492 0.7469 0.4773 0.7475 0.3560 0.6458 0.1349 0.2998 0.2448 0.4399 0.5226 0.7240 0.5812 0.2847 0.2088 0.7458 0.2506 0.4471 0.7352 0.6872 0.5165 0.4309 0.7500 0.6674 0.6531 0.6195 0.7493 0.2381 0.2349 0.3358 0.6059 0.7272 0.7462 0.6212 0.6238 0.0856 0.0408 0.7039 0.7500 0.7220 0.0735 0.6335 0.6818 0.4039 0.3327 0.1673 0.2281 0.0290 0.6580 0.7498 0.8464 0.8556 0.8201 0.8531 0.8524 0.8560 0.8363 0.8567 0.4657 0.5380 0.6655 0.3072 0.2533 0.8317 0.8542 0.8568 0.3838 0.8078 0.3397 0.8319 0.6874 0.4785 0.3386 0.8342 0.1126 0.8281 0.8473 0.2613 0.8352 0.6946 0.7375 0.3189 0.8245 0.7563 0.0938 0.8551 0.6462 0.8555 0.5251 0.7848 0.2378 0.4613 0.3933 0.6110 0.6865 0.8399 0.7351 0.4432 0.3454 0.8544 0.4007 0.6179 0.8474 0.8146 0.6812 0.6022 0.8571 0.8006 0.7901 0.7651 0.8567 0.3847 0.3805 0.5027 0.7546 0.8420 0.8547 0.7663 0.7683 0.1577 0.0785 0.8262 0.8571 0.8386 0.1369 0.7757 0.8108 0.5754 0.4993 0.2867 0.3715 0.0564 0.7938 0.8570 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 23 24 25 26 27 28 29 30 6 6 6 6 6 7 6 6 7 6 6 1 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1431.41162 4207.49711 5242.63040 0.99998 0.00624 0.00062 -0.00624 0.99997 -0.00475 -0.00065 0.00474 0.99999 1 0.06051 0.02059 0.01652 1.26081 0.42893 0.34424 51.95 117.81 139.79 196.37 206.53 243.58 319.71 336.66 345.41 421.98 459.81 480.77 497.33 627.93 678.39 692.17 725.06 836.78 929.44 951.44 1035.84 1087.61 1164.14 1211.45 1268.24 1309.97 1322.10 1328.64 1361.77 1417.72 1434.52 1462.47 1523.92 1534.98 1593.33 1618.06 1651.00 1691.82 1707.02 1786.93 1812.14 1831.61 1871.02 1904.73 1983.59 2053.93 2096.71 2097.69 2110.40 2149.56 2170.33 2189.37 2236.50 2261.64 2264.31 2286.09 2336.93 2348.47 2357.44 2361.95 2372.77 2409.75 2418.09 2486.44 2508.20 2631.81 2633.40 2703.03 4575.71 4586.61 4621.07 4695.79 4707.30 4730.72 4742.20 4764.43 4840.99 4868.06 4916.83 4918.44 4923.64 5224.33 5367.92 5379.40 0.282672 0.295350 0.296294 0.243148 -588.702343 -588.689665 -588.688721 -588.741867 1.782526D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1ccc2ncc(n2c1)[C@H](C)C[NH3+] C31935574 RHF 6-31G(d) (6D,10F) C1 190.134423 |X|Y|Z| 47.966732 27.670409 13.793847 26.356053 9 6 7 7 2 |36.858105| |12.638463|36.858105| |7.465461|13.205998|36.858105| |5.021774|7.837183|14.168698|36.858105| |4.433319|6.828038|7.972581|13.354865|36.858105| |3.408529|4.666546|5.233966|7.701368|14.582200|53.358707| |3.216917|4.254247|4.283916|5.420649|9.039297|19.255756|36.858105| |3.804684|5.152059|4.656779|5.369641|8.658029|11.537829|13.969600|36.858105| |5.064349|8.059540|6.974843|7.935800|13.920737|11.691319|8.771026|13.781627|53.358707| |7.648043|14.191851|7.959069|6.845880|7.916892|7.367581|5.386242|7.560309|18.784098|36.858105| |3.461759|4.263789|3.653305|3.879438|5.221409|6.966424|7.272146|12.680004|10.208214|6.081132|36.858105| |3.815244|4.576836|3.721879|3.768278|4.804011|6.022076|5.633289|9.006654|9.621470|6.681343|17.491871|0.500000| |3.254960|3.830981|3.284641|3.405342|4.304051|5.714130|5.436119|7.531664|7.765558|5.136874|12.375653|0.245887|36.858105| |2.765959|3.280721|2.966735|3.211342|4.167920|6.073850|6.395590|7.792603|6.972958|4.233265|12.446412|0.249418|7.456368|36.858105| |2.468531|2.786216|2.492420|2.609290|3.183867|4.492345|4.251993|4.998357|5.204614|3.459849|7.564514|0.194066|6.329548|12.539561|53.358707| |2.393292|2.673684|2.388927|2.486677|3.002584|4.218817|3.935818|4.595434|4.883232|3.292826|6.872310|0.170593|7.043088|9.013984|25.667305|0.500000| |2.577452|2.857377|2.505612|2.567550|3.074444|4.201206|3.837649|4.652482|5.107297|3.546457|6.969622|0.209648|5.765664|9.023714|25.649146|0.324851|0.500000| |2.209239|2.472538|2.257160|2.377400|2.857636|4.105527|3.801560|4.191564|4.492291|2.983074|5.600226|0.145479|4.825070|9.036176|25.642871|0.324919|0.324933|0.500000| |17.557796|8.873274|6.688309|4.623184|3.983730|4.272430|2.934214|3.372243|5.913551|5.949715|3.077774|0.091488|3.007535|2.494013|3.057814|0.061315|0.064490|0.056202|0.500000| |17.557064|8.873482|6.686281|4.620341|3.981183|4.269940|2.932737|3.372000|5.911879|5.947395|3.074687|0.094368|2.834050|2.546882|3.116801|0.061106|0.066697|0.057671|0.302270|0.500000| |17.582164|8.836493|5.503565|4.156229|3.955627|4.286705|3.096846|3.766475|6.492037|7.281921|3.628136|0.114885|3.462116|2.868855|3.562428|0.070792|0.077184|0.064475|0.301642|0.301608|0.500000| |6.982490|8.771742|17.724141|9.068811|5.647052|5.692756|3.484583|3.688511|6.813157|5.679642|3.035148|0.086250|2.793688|2.543544|2.981039|0.058610|0.061359|0.055721|0.191040|0.190995|0.139911|0.500000| |4.072872|5.565259|8.956913|17.763653|8.862172|9.382171|4.738982|4.379890|7.719103|4.942203|3.290512|0.087920|2.941555|2.848290|3.193918|0.062303|0.063729|0.060339|0.108132|0.108062|0.095371|0.214582|0.500000| |2.728587|3.434092|3.467444|4.242912|6.100156|12.334962|17.763907|8.696429|8.047319|4.171883|6.270508|0.134592|4.972255|6.577999|5.966369|0.112834|0.105786|0.112601|0.070085|0.070035|0.073796|0.081458|0.108754|0.500000| |6.941612|8.968614|5.612474|4.944831|5.696565|6.016676|4.727377|6.854204|12.389732|17.779063|6.720425|0.230766|5.821979|4.484344|5.190287|0.101425|0.111900|0.089270|0.151439|0.151275|0.218709|0.123720|0.107475|0.106612|0.500000| |3.737632|4.407724|3.659702|3.687522|4.543818|5.694688|5.038195|6.978640|8.387435|5.976384|8.804105|0.209608|17.607240|5.468130|6.453046|0.141834|0.126843|0.106149|0.096966|0.087512|0.111166|0.085854|0.086972|0.122461|0.191573|0.500000| |2.983769|3.345988|2.857965|2.897846|3.502130|4.642941|4.231018|5.468426|6.076043|4.294968|8.639834|0.213400|17.491330|6.580987|9.371917|0.237216|0.181604|0.142646|0.076902|0.073061|0.090188|0.069063|0.070612|0.111433|0.139937|0.304285|0.500000| |2.874683|3.385376|3.043381|3.247918|4.111094|5.776090|5.574410|6.723292|6.833322|4.314010|8.754570|0.173062|17.560582|6.837536|7.797540|0.182801|0.136259|0.128652|0.075297|0.070369|0.082908|0.072692|0.079805|0.150718|0.127035|0.303184|0.298984|0.500000| |2.736848|3.251233|2.982072|3.248296|4.183183|6.132962|6.216072|7.083795|6.774718|4.112513|8.762854|0.215878|5.448000|17.657427|12.377884|0.179294|0.217692|0.222714|0.067814|0.071394|0.078108|0.071224|0.080536|0.176736|0.118198|0.122666|0.137087|0.139389|0.500000| |2.519306|2.988520|2.790144|3.088583|4.011115|6.199254|6.708044|6.942962|6.290409|3.735415|8.731094|0.173894|6.730795|17.647506|12.429169|0.220917|0.179699|0.220974|0.064263|0.064522|0.071526|0.066987|0.077683|0.219819|0.106252|0.139475|0.161523|0.201295|0.300327|0.500000| 588.390862 -3143.539245 1156.222365 -82.551345 -1481.477363 892.492348 -588.985015 2.001010 4037FFFFFFFFFFFB 41E333F05F000001 4177DD20C5979C96 40A40A0000000001 3FF0000000000000 4163F67E20000000