Version2.5 2022-12-21T01:01:21Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 25-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CN2NC(C)(C)C=CC2=N1 RHF 6-31G(d) (6D,7F) CC1CN2NC(C)(C)C=CC2=N1 C1[X(C9H15N3)] 75 C1 210 CC1CN2NC(C)(C)C=CC2=N1 CC1N=C2N(C1)NC(C=C2)(C)C CC1CN2NC(C)(C)C=CC2=N1 InChIKey=KHNWEUQFMHJQFV-UHFFFAOYSA-N InChI=1S/C9H15N3/c1-7-6-12-8(10-7)4-5-9(2,3)11-12/h4-5,7,11H,6H2,1-3H3 InChI=1/C9H15N3/c1-7-6-12-8(10-7)4-5-9(2,3)11-12/h4-5,7,11H,6H2,1-3H3 CC1CN2NC(C)(C)C=CC2=N1 C01[X(C9H15N3)] 75 C1 210 CC1CN2NC(C)(C)C=CC2=N1 C[C@H]1C[N@]2[C@H](N1)CCC(N2)(C)C C[C@H]1CN2NC(C)(C)CC[C@H]2N1 InChIKey=GGTOCUDZFYSHOI-YUMQZZPRSA-N InChI=1S/C9H19N3/c1-7-6-12-8(10-7)4-5-9(2,3)11-12/h7-8,10-11H,4-6H2,1-3H3/t7-,8-/m0/s1 InChI=1/C9H19N3/c1-7-6-12-8(10-7)4-5-9(2,3)11-12/h7-8,10-11H,4-6H2,1-3H3/t7-,8-/m0/s1 5.124248461659D+02 -2.691143329542D+03 747.3899909018 -512.839233 1-A 2144.4143 45 165 210 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1.6563 1.6629 1.6945 1.7196 1.8238 1.9569 14.7606 20.4975 6.3637 6.2698 6.2823 6.3287 6.7235 6.9239 6.9262 6.9710 6.9525 7.0123 7.0412 7.1156 7.2079 7.4908 8.3689 0.3133 2.0489 0.5413 1.7010 0.2146 3.1982 0.4177 0.3280 9.4469 0.5664 0.6829 10.4391 2.1619 5.5832 5.5722 6.0369 1.8337 9.1622 3.5456 9.0199 8.9951 6.6548 44.1741 1.3528 2.1306 1.8181 6.0001 12.3423 49.5878 19.8877 6.5539 3.5816 14.4057 3.9279 16.0105 3.1858 15.2555 9.4467 10.5083 26.0020 6.2901 4.1794 46.7429 33.9291 15.0943 4.2603 4.5717 8.9823 11.4092 8.8954 4.5198 0.4642 3.5529 2.6540 2.5448 4.1343 3.6233 5.8841 28.3827 251.9658 55.9925 35.9530 29.2542 29.9013 38.3040 66.8666 39.2455 16.4913 35.5497 47.4013 38.2512 23.9906 16.3435 8.2907 8.9718 0.3756 1.3268 0.2947 0.3867 0.5744 1.5862 0.3640 0.4809 1.3941 2.5709 0.9162 3.0393 2.2678 2.3373 4.5711 2.3531 3.0882 8.5565 2.6652 3.5729 5.4886 6.8003 8.7844 5.2166 5.9958 5.1992 3.3359 7.2376 4.1982 2.2640 2.1059 3.8221 6.5992 3.3404 4.8439 6.0762 19.8278 12.2211 1.5900 5.1947 8.3473 3.7861 6.2491 18.3237 8.0141 2.0390 0.4863 12.1275 4.2639 2.6083 3.5020 17.5797 17.8460 20.8574 25.8039 6.2724 6.2806 2.2745 28.2156 295.6510 64.6127 98.7244 48.6785 149.7914 172.8931 66.2731 68.1792 43.0765 82.5450 75.8625 98.8351 44.9083 99.7504 111.4522 67.4688 0.5944 0.7444 0.6682 0.2509 0.5525 0.6571 0.6320 0.4980 0.6097 0.4186 0.5862 0.6293 0.3261 0.3776 0.2554 0.6495 0.5312 0.0505 0.2538 0.7393 0.1307 0.4009 0.5583 0.0711 0.6464 0.7498 0.6956 0.6376 0.6413 0.6131 0.5803 0.7188 0.7500 0.7412 0.4680 0.3632 0.4869 0.7499 0.2797 0.6152 0.5274 0.5649 0.6468 0.3991 0.6003 0.5455 0.5404 0.4708 0.6069 0.4263 0.7338 0.7488 0.7087 0.7079 0.7379 0.7302 0.7078 0.7062 0.2084 0.2943 0.3107 0.0483 0.0358 0.0181 0.3181 0.6173 0.5897 0.7150 0.2870 0.7226 0.7189 0.7477 0.4261 0.2377 0.2367 0.7456 0.8535 0.8011 0.4012 0.7117 0.7931 0.7745 0.6649 0.7575 0.5901 0.7392 0.7725 0.4918 0.5482 0.4069 0.7875 0.6939 0.0961 0.4049 0.8501 0.2311 0.5723 0.7165 0.1327 0.7852 0.8570 0.8205 0.7787 0.7815 0.7602 0.7344 0.8364 0.8571 0.8514 0.6376 0.5328 0.6549 0.8571 0.4371 0.7618 0.6906 0.7219 0.7855 0.5705 0.7502 0.7059 0.7017 0.6402 0.7554 0.5978 0.8465 0.8564 0.8295 0.8290 0.8492 0.8441 0.8289 0.8278 0.3449 0.4548 0.4741 0.0922 0.0691 0.0356 0.4827 0.7634 0.7419 0.8338 0.4460 0.8389 0.8365 0.8556 0.5976 0.3841 0.3827 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 6 6 6 7 7 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 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 850.33611 2802.46271 3064.37588 0.99995 -0.00831 0.00556 0.00833 0.99996 -0.00253 -0.00554 0.00257 0.99998 1 0.10186 0.03091 0.02826 2.12239 0.64398 0.58894 101.35 186.06 225.56 343.39 370.73 382.61 393.86 426.09 461.11 498.00 564.33 645.69 665.10 726.14 747.85 835.30 910.07 1070.13 1127.28 1155.31 1279.37 1294.93 1306.59 1332.15 1427.17 1467.24 1484.80 1498.35 1521.06 1583.92 1620.80 1645.53 1656.95 1736.17 1768.54 1807.39 1825.82 1914.43 1939.37 1946.57 1975.98 2023.07 2073.86 2103.01 2164.46 2189.41 2230.70 2239.04 2253.00 2262.46 2339.71 2351.14 2353.13 2360.33 2361.45 2377.19 2398.34 2427.03 2634.65 2774.09 4562.85 4607.46 4611.34 4625.37 4658.83 4700.16 4702.63 4713.76 4722.26 4729.92 4734.74 4763.59 4819.06 4897.42 5230.29 0.254714 0.265197 0.266141 0.219184 -512.584519 -512.574036 -512.573091 -512.620049 1.574979D-04 MUNgauss RevisionA2.1 retrievium 21-Dec-2022 GDB_13 Smiles: CC1CN2NC(C)(C)C=CC2=N1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 19.558774 15.716394 38.921167 22.871437 9 6 7 6 3 |36.858105| |12.475053|36.858105| |7.419516|12.316399|36.858105| |5.900840|8.239556|13.133325|53.358707| |4.137280|5.292041|7.824137|18.456903|53.358707| |3.488066|4.125402|5.142073|10.995039|17.692767|36.858105| |2.772521|3.235920|3.936025|7.077495|10.760676|12.438190|36.858105| |3.394593|3.695467|4.493599|8.733912|10.597498|12.427544|7.585504|36.858105| |3.526133|4.182280|4.615280|9.513767|10.575797|12.512692|7.624828|7.597332|36.858105| |4.228033|5.237998|5.250420|10.681142|9.318609|7.631002|5.235063|5.591185|14.387175|36.858105| |5.980934|8.686635|8.412557|18.589877|10.880085|6.674154|4.579981|5.223007|7.915508|12.990289|36.858105| |7.758307|12.972860|7.985838|11.489028|7.505892|4.643376|3.538722|3.960650|5.303005|7.798279|15.149172|53.358707| |17.533832|8.792802|6.624358|6.739208|5.057588|3.108879|2.547348|3.069922|3.039819|3.489069|4.672979|7.620330|0.500000| |17.575816|8.838720|5.446048|6.419261|4.766955|3.079035|2.501024|2.986193|3.233077|3.935874|5.208972|9.671110|0.300505|0.500000| |17.551901|8.803566|6.857700|8.529775|5.916404|3.786092|2.925944|3.867691|3.798082|4.463122|6.114891|9.479134|0.300445|0.301099|0.500000| |8.910000|17.574958|8.720291|8.147880|6.011321|3.503112|2.895176|3.112880|3.561169|4.355523|6.369646|12.410438|0.214451|0.212949|0.173782|0.500000| |5.541892|8.690181|17.478892|12.367122|10.062581|4.768075|3.928449|3.983012|4.237792|4.685128|6.749575|8.813823|0.146240|0.123538|0.138667|0.223765|0.500000| |7.155901|8.583008|17.608825|12.321496|8.882058|4.586157|3.609543|4.373421|3.961104|4.271407|6.044961|7.906043|0.200906|0.142098|0.194688|0.186785|0.300349|0.500000| |3.796610|5.042479|7.054148|13.155300|25.707278|9.429999|7.666083|5.756335|7.024548|6.488495|7.322490|7.282711|0.095575|0.091440|0.106153|0.123655|0.215086|0.156615|0.500000| |2.656321|3.060289|3.826780|6.498842|9.875190|8.825755|17.574462|6.905179|5.533583|4.226762|3.991097|4.351538|0.069230|0.065992|0.077697|0.076746|0.107768|0.101043|0.192069|0.500000| |2.499021|2.831991|3.299582|5.768156|7.705949|8.794015|17.564698|6.945599|6.876805|4.693775|3.932893|4.257148|0.063835|0.063635|0.073819|0.070808|0.090142|0.085420|0.150552|0.300763|0.500000| |2.681705|3.205567|3.828158|6.617630|9.626683|8.750206|17.534695|5.492535|6.979576|5.181070|4.508867|4.832323|0.068455|0.067893|0.076764|0.081511|0.110397|0.094999|0.226225|0.300532|0.301703|0.500000| |3.968831|4.156667|4.942001|9.702211|9.622694|8.790130|5.508284|17.610614|6.861325|5.777938|5.773870|6.012818|0.097913|0.095550|0.132055|0.094182|0.114855|0.136137|0.144863|0.141771|0.140906|0.122791|0.500000| |2.952437|3.148687|3.625022|6.617632|7.640945|8.789306|6.840417|17.546634|6.962249|5.019914|4.368737|4.685770|0.074405|0.074198|0.092806|0.075266|0.091151|0.097802|0.127561|0.167575|0.205560|0.140296|0.300965|0.500000| |3.158284|3.404171|4.273692|7.600841|9.611040|8.833671|7.021102|17.569374|5.525374|4.389105|4.355432|4.720166|0.081869|0.076611|0.098655|0.081167|0.107837|0.121110|0.148871|0.210469|0.174864|0.141904|0.300849|0.300249|0.500000| |2.987144|3.415530|3.659956|6.824699|7.590696|8.530222|6.996323|6.376408|17.679997|9.133505|5.606858|5.749456|0.072712|0.077899|0.089038|0.083271|0.095398|0.090095|0.146857|0.140624|0.205302|0.180886|0.155876|0.187921|0.134324|0.500000| |3.879965|4.615944|4.289534|7.650002|6.751953|5.451548|4.225874|4.393061|9.015561|17.746679|8.729915|9.509420|0.089109|0.105480|0.111750|0.111293|0.108704|0.099513|0.135904|0.097078|0.110451|0.119190|0.126783|0.115930|0.099368|0.215499|0.500000| 512.424375 -2691.141935 990.558654 -72.070375 -1260.229280 747.390045 -512.839236 2.000810 4038000000000006 4193D48BAFFFFFFF 412C33F9DDDDDDDC 40BF230000000001 C014000000000000 41677A9020000001