Version2.5 2022-11-16T01:05:31Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 07-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=C2C3CC(C3)C(N)C2=NN1 RHF 6-31G(d) (6D,7F) CC1=C2C3CC(C3)C(N)C2=NN1 C1[X(C9H13N3)] 69 C1 206 CC1=C2C3CC(C3)C(N)C2=NN1 NC1C2CC(C2)c2c1n[nH]c2C Cc1[nH]nc2C(N)C3CC(C3)c12 InChIKey=QKADAPYRWNARAH-UHFFFAOYSA-N InChI=1S/C9H13N3/c1-4-7-5-2-6(3-5)8(10)9(7)12-11-4/h5-6,8H,2-3,10H2,1H3,(H,11,12) InChI=1/C9H13N3/c1-4-7-5-2-6(3-5)8(10)9(7)12-11-4/h5-6,8H,2-3,10H2,1H3,(H,11,12)/f/h11H CC1=C2C3CC(C3)C(N)C2=NN1 C01[X(C9H13N3)] 69 C1 206 CC1=C2C3CC(C3)C(N)C2=NN1 C[C@@H]1NN[C@@H]2[C@@H]1[C@@H]1C[C@@H](C1)[C@H]2N C[C@@H]1NN[C@H]2[C@H](N)C3CC(C3)[C@H]12 InChIKey=ZEZBRJKZFVYENI-JITZTYRVSA-N InChI=1S/C9H17N3/c1-4-7-5-2-6(3-5)8(10)9(7)12-11-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5-,6+,7-,8+,9+/m0/s1 InChI=1/C9H17N3/c1-4-7-5-2-6(3-5)8(10)9(7)12-11-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5-,6+,7-,8+,9+/m0/s1 5.112399882589D+02 -2.659983442144D+03 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163.11095 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 81.9860 120.4051 139.3379 224.6623 241.6795 275.6476 300.3247 378.8492 413.4823 449.3720 468.8012 508.3464 547.4483 573.5407 668.7910 724.3713 742.3895 791.9442 866.8526 879.7291 914.9778 970.2241 979.7905 995.7258 1021.0127 1074.4097 1088.5765 1117.7135 1136.5148 1167.8203 1175.5999 1193.8511 1223.8315 1230.7586 1259.9016 1279.7360 1302.6660 1328.7120 1377.8470 1386.8442 1397.5076 1414.9345 1466.7998 1473.8524 1504.0446 1530.7415 1564.4958 1596.9241 1624.5437 1628.2650 1631.8480 1657.2853 1665.4312 1693.3102 1827.9220 1833.9519 3137.7929 3204.9189 3221.8693 3227.3368 3244.7017 3255.9524 3263.1883 3273.4950 3299.9408 3303.8128 3724.7546 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0.8521 4.8545 1.8240 11.3716 33.0851 8.0296 0.7393 63.6003 9.2932 12.4341 0.3365 6.9498 0.9756 13.6821 4.8559 8.0351 33.4201 4.9072 7.3682 26.1171 6.2294 29.7939 78.6579 14.7190 8.7311 5.6674 9.9672 0.6057 14.7560 7.3289 9.5379 1.6277 2.4043 21.3873 4.0638 4.1208 0.0239 52.2536 3.7456 1.2593 0.7026 5.4449 23.9013 21.7306 4.1105 6.1963 12.8858 4.7808 1.0303 3.0739 0.9902 19.7980 17.8575 55.8316 72.5780 43.4753 44.6208 35.5263 102.1991 26.4037 40.2606 72.2743 19.6153 29.1901 2.1158 2.1728 107.2805 0.2947 0.4033 1.8734 0.2752 0.8358 1.3909 1.2047 2.0395 1.3334 1.5753 0.8327 0.4343 9.0265 0.2062 2.4597 2.1066 11.9488 2.1558 0.8960 2.1069 6.7249 11.2492 10.3554 1.0425 8.1615 3.8479 3.1652 8.3741 4.5838 0.4762 4.3246 3.7557 6.8145 7.0387 1.6235 5.7602 2.9652 14.8059 0.5323 19.9170 7.6026 1.6807 5.1271 5.0976 6.4381 1.1647 8.7613 17.8567 23.7736 15.5449 9.6985 4.9071 11.4705 19.6834 8.3504 8.3050 93.3919 174.3536 75.5009 74.5441 164.4955 104.8056 121.8679 117.2066 53.1382 61.5764 127.1840 73.7326 102.0212 0.7493 0.7494 0.7471 0.6263 0.7178 0.6374 0.7408 0.7315 0.1883 0.7055 0.7499 0.7302 0.1814 0.3366 0.7101 0.2251 0.0573 0.7379 0.3985 0.7254 0.5232 0.7447 0.6751 0.6746 0.1244 0.5107 0.2156 0.0325 0.4640 0.7459 0.7377 0.7359 0.3869 0.4193 0.6500 0.3705 0.6611 0.6859 0.7483 0.6764 0.7361 0.6904 0.6607 0.7081 0.7435 0.7337 0.6795 0.5053 0.5791 0.7499 0.7488 0.7213 0.7444 0.1410 0.3072 0.6569 0.3164 0.0577 0.4153 0.6385 0.1601 0.7500 0.0941 0.4618 0.7253 0.7043 0.1469 0.7462 0.2977 0.8567 0.8567 0.8553 0.7702 0.8357 0.7786 0.8511 0.8449 0.3169 0.8273 0.8571 0.8441 0.3071 0.5037 0.8305 0.3674 0.1084 0.8492 0.5699 0.8409 0.6870 0.8537 0.8061 0.8057 0.2212 0.6761 0.3547 0.0630 0.6339 0.8544 0.8491 0.8479 0.5579 0.5909 0.7879 0.5407 0.7960 0.8137 0.8560 0.8069 0.8480 0.8168 0.7957 0.8291 0.8529 0.8464 0.8091 0.6714 0.7335 0.8571 0.8563 0.8381 0.8535 0.2471 0.4700 0.7929 0.4807 0.1091 0.5869 0.7794 0.2760 0.8571 0.1720 0.6318 0.8408 0.8265 0.2562 0.8546 0.4588 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 6 6 6 6 6 6 6 6 7 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 1136.91665 1980.57115 2737.52820 0.99962 0.02686 0.00614 -0.02685 0.99964 -0.00148 -0.00618 0.00132 0.99998 1 0.07618 0.04373 0.03164 1.58740 0.91122 0.65926 117.96 173.24 200.48 323.24 347.72 396.60 432.10 545.08 594.91 646.55 674.50 731.40 787.66 825.20 962.24 1042.21 1068.13 1139.43 1247.21 1265.73 1316.45 1395.94 1409.70 1432.63 1469.01 1545.84 1566.22 1608.14 1635.19 1680.23 1691.43 1717.69 1760.82 1770.79 1812.72 1841.25 1874.25 1911.72 1982.41 1995.36 2010.70 2035.78 2110.40 2120.54 2163.98 2202.40 2250.96 2297.62 2337.36 2342.71 2347.87 2384.46 2396.18 2436.30 2629.97 2638.65 4514.58 4611.16 4635.55 4643.42 4668.40 4684.59 4695.00 4709.83 4747.88 4753.45 5359.09 5486.33 5647.72 0.232447 0.242060 0.243004 0.197546 -511.435613 -511.426001 -511.425057 -511.470514 1.524635D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1=C2C3CC(C3)C(N)C2=NN1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 24.436429 32.846723 13.371412 22.058146 10 6 7 8 2 |36.858105| |12.727249|36.858105| |7.281939|13.996463|36.858105| |5.454486|7.124005|12.696543|36.858105| |4.076493|5.150586|7.770271|12.259358|36.858105| |3.618578|4.718648|7.078845|8.938853|12.305426|36.858105| |4.066918|5.137930|7.763567|12.260524|8.956618|12.283786|36.858105| |3.752282|5.243100|7.511025|6.652821|7.435159|12.347793|7.445818|36.858105| |3.216370|4.247693|5.380079|4.879832|6.113397|7.734898|4.973578|13.077789|53.358707| |5.175365|8.678567|13.479445|7.659886|6.776241|7.762074|6.765606|12.633905|10.643833|36.858105| |5.201508|8.466347|8.463601|5.257318|4.730753|5.123184|4.719665|7.576838|8.487299|14.694190|53.358707| |7.635831|14.067771|8.813910|5.206544|4.325510|4.285298|4.313168|5.349764|6.167291|9.159809|19.379558|53.358707| |17.542448|8.877739|5.756815|4.508562|3.442170|3.210645|3.663937|3.365884|3.922784|4.492024|6.393907|9.164641|0.500000| |17.543520|8.879282|5.761573|4.518237|3.681505|3.216724|3.440935|3.368610|4.124315|4.495305|6.395576|9.165366|0.301294|0.500000| |17.603626|8.953834|6.832190|5.996045|4.297707|3.669835|4.291400|3.579150|4.156843|4.654161|5.926030|7.686897|0.301767|0.301791|0.500000| |5.762443|6.417491|8.713546|17.587585|8.325668|6.095979|8.336736|4.828486|5.239789|5.552232|5.847084|6.194823|0.131190|0.131456|0.197854|0.500000| |3.516622|4.123686|5.585944|8.659153|17.555826|8.719445|7.446130|5.461642|6.562794|4.909441|5.075315|4.768086|0.084162|0.089527|0.105926|0.206375|0.500000| |4.064686|5.142164|7.141118|8.385017|17.610622|8.406593|6.127835|6.883237|9.044873|6.652655|6.675033|6.090974|0.093771|0.106393|0.115672|0.180882|0.298452|0.500000| |3.001675|3.722623|5.045980|6.125599|8.419603|17.558949|8.410042|8.781773|9.568177|5.589372|5.626809|4.751377|0.075506|0.075646|0.084818|0.131992|0.211271|0.181822|0.500000| |4.052398|5.122698|7.132649|8.391664|6.118889|8.356397|17.559106|6.871770|6.175939|6.621254|6.636476|6.056196|0.105797|0.093611|0.115574|0.181516|0.145384|0.132333|0.180882|0.500000| |3.508832|4.115438|5.581536|8.651301|7.436110|8.704955|17.561219|5.466242|5.591268|4.904246|5.066550|4.757341|0.089107|0.084143|0.105757|0.206445|0.209316|0.145388|0.210944|0.298934|0.500000| |3.378847|4.539097|5.945942|5.360300|5.486927|8.868253|6.706248|17.445058|12.207795|8.965029|9.063681|6.507855|0.087427|0.083820|0.089270|0.114875|0.122958|0.138356|0.211637|0.197053|0.142522|0.500000| |3.186335|4.207387|4.960091|4.214589|4.857238|5.716701|4.184330|9.382265|25.882806|7.414532|9.494324|6.554970|0.080169|0.084596|0.081982|0.095376|0.109457|0.148894|0.144345|0.110899|0.097061|0.213046|0.500000| |2.775792|3.515175|4.332607|4.170986|5.228253|6.880017|4.512331|9.359050|25.864422|5.762828|6.576804|5.038708|0.070294|0.072817|0.074213|0.094193|0.123035|0.150759|0.202498|0.115547|0.108238|0.224971|0.327597|0.500000| |6.816251|9.023274|6.085551|4.125845|3.547374|3.513591|3.537415|4.280766|5.213586|6.319003|12.860319|26.123639|0.182782|0.182730|0.138503|0.104512|0.082685|0.102699|0.082462|0.102124|0.082490|0.110337|0.115694|0.089589|0.500000| 511.239751 -2659.981461 975.844586 -71.387392 -1244.284517 732.616454 -511.668063 2.000838 4053FFFFFFFFFFFC 41A1FFEAC0000001 413A2E6CBA2E8BA4 40E242FFFFFFFFFF C028000000000000 418BF8BF7FFFFFFE