Version2.5 2022-11-15T12:46:11Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 06-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=C(C=N)C(=NN1)C1(C)CC1 RHF 6-31G(d) (6D,7F) CC1=C(C=N)C(=NN1)C1(C)CC1 C1[X(C9H13N3)] 69 C1 206 CC1=C(C=N)C(=NN1)C1(C)CC1 N=Cc1c(C)[nH]nc1C1(C)CC1 Cc1[nH]nc(c1C=N)C2(C)CC2 InChIKey=ZJMFDLZURZNRRB-UHFFFAOYSA-N InChI=1S/C9H13N3/c1-6-7(5-10)8(12-11-6)9(2)3-4-9/h5,10H,3-4H2,1-2H3,(H,11,12) InChI=1/C9H13N3/c1-6-7(5-10)8(12-11-6)9(2)3-4-9/h5,10H,3-4H2,1-2H3,(H,11,12)/f/h11H CC1=C(C=N)C(=NN1)C1(C)CC1 C01[X(C9H13N3)] 69 C1 206 CC1=C(C=N)C(=NN1)C1(C)CC1 NC[C@@H]1[C@H](C)NN[C@H]1C1(C)CC1 C[C@@H]1NN[C@H]([C@@H]1CN)C2(C)CC2 InChIKey=QXSFVLMVKCRNKI-XLPZGREQSA-N InChI=1S/C9H19N3/c1-6-7(5-10)8(12-11-6)9(2)3-4-9/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+/m0/s1 InChI=1/C9H19N3/c1-6-7(5-10)8(12-11-6)9(2)3-4-9/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+/m0/s1 5.111598194511D+02 -2.592722911232D+03 699.3820583319 -511.6677836 1-A 2139.5622 44 162 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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 7 6 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 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 1175.69753 2491.25558 3197.04510 0.99976 -0.02114 -0.00508 0.02119 0.99974 0.00885 0.00489 -0.00895 0.99995 1 0.07367 0.03477 0.02709 1.53504 0.72443 0.56450 66.77 151.14 155.48 194.13 204.36 312.45 342.64 363.33 423.33 443.34 483.90 556.50 642.86 690.49 774.14 862.04 900.57 1060.06 1102.96 1160.22 1185.34 1237.03 1331.01 1335.43 1383.00 1486.49 1506.81 1584.68 1612.04 1636.72 1682.41 1719.90 1747.07 1776.59 1777.79 1807.04 1850.05 1880.64 1981.04 2023.78 2035.36 2083.02 2233.76 2254.93 2258.24 2279.56 2322.34 2324.75 2335.07 2353.77 2360.65 2379.31 2408.27 2444.69 2553.25 2712.10 4606.93 4632.80 4691.01 4699.45 4706.22 4739.54 4751.79 4759.74 4775.64 4864.25 4902.25 5377.34 5635.13 0.227879 0.239248 0.240192 0.190404 -511.439905 -511.428536 -511.427592 -511.477379 1.669864D-04 MUNgauss RevisionA2.1 retrievium 15-Nov-2022 GDB_13 Smiles: CC1=C(C=N)C(=NN1)C1(C)CC1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 36.786610 24.109464 14.319414 23.331045 8 6 7 6 2 |36.858105| |12.742122|36.858105| |7.260428|13.819857|36.858105| |5.833249|7.483245|13.061408|36.858105| |6.143732|6.381218|7.969326|15.115763|53.358707| |5.148240|8.589008|13.356812|7.350802|6.958838|36.858105| |5.213100|8.507706|8.478534|5.212480|5.601458|14.655388|53.358707| |7.677841|14.296176|8.822124|5.315035|6.106817|9.088664|19.355076|53.358707| |3.707894|5.172697|7.256653|5.878739|5.765548|12.730669|10.635047|7.334228|36.858105| |3.270766|4.271588|5.650736|5.151183|5.324371|7.515521|7.594961|5.874250|12.528227|36.858105| |3.227304|4.198706|5.606324|5.225616|5.346889|7.404240|7.383764|5.733438|12.652113|7.326505|36.858105| |3.084184|4.050077|4.965455|4.198117|4.483712|7.436740|8.631960|6.082940|12.733591|7.369264|12.713921|36.858105| |17.602455|8.945767|6.398769|5.729967|8.850013|4.581759|6.091152|8.151479|3.459119|3.210460|2.989843|2.839660|0.500000| |17.558800|8.917694|5.498566|4.430947|6.196044|4.434025|6.609767|9.972969|3.292183|2.922010|2.881998|2.846387|0.299832|0.500000| |17.605513|8.947477|6.440490|5.815773|8.980329|4.591034|6.081004|8.112639|3.459629|3.016580|3.164880|2.936943|0.304122|0.299762|0.500000| |4.402666|5.521949|8.847956|17.572387|12.626780|6.815255|6.415800|6.042519|6.565812|5.923043|6.237736|4.581421|0.120622|0.099136|0.122456|0.500000| |4.679938|4.792635|5.879481|10.174093|25.820500|4.267816|4.728684|4.977530|3.814121|3.639354|3.687042|3.039781|0.138443|0.102759|0.140602|0.240786|0.500000| |6.858540|9.120827|6.086468|4.210717|5.110286|6.288299|12.850594|26.099502|4.326462|3.620682|3.537390|3.836050|0.150557|0.213152|0.149537|0.100339|0.087303|0.500000| |3.429059|4.381389|5.994337|6.061719|6.190241|6.770767|6.715846|5.631107|8.777973|17.543606|6.155020|5.482587|0.096202|0.083182|0.088117|0.202179|0.119053|0.096063|0.500000| |2.775178|3.470422|4.384984|4.214515|4.559071|5.496168|5.998658|4.789295|8.825400|17.554870|6.993658|7.009944|0.075764|0.069866|0.072506|0.137593|0.089335|0.084711|0.301577|0.500000| |3.224712|4.176410|5.112185|4.426653|4.788726|6.794539|7.804296|6.014001|8.841966|17.554526|5.490437|6.255110|0.088580|0.081728|0.080697|0.131340|0.089908|0.105151|0.301485|0.301124|0.500000| |2.829811|3.520833|4.577545|4.641081|4.934976|5.490114|5.767309|4.712462|8.567889|6.899602|17.692735|8.569275|0.074534|0.070442|0.077667|0.161522|0.098284|0.082756|0.168757|0.210464|0.140976|0.500000| |3.422826|4.408727|5.808548|5.495102|5.692000|6.946736|7.154784|5.864756|8.555029|5.439456|17.703775|8.598757|0.086166|0.084363|0.096018|0.175688|0.108373|0.100541|0.137926|0.140856|0.121773|0.292790|0.500000| |3.153857|4.135335|4.755980|3.871229|4.243424|7.000510|9.419389|6.543130|8.610519|5.477182|8.586392|17.740200|0.078843|0.082486|0.083528|0.111858|0.078999|0.117118|0.121888|0.141316|0.140384|0.170756|0.210886|0.500000| |2.670381|3.374616|4.002686|3.530418|3.896198|5.513231|6.773743|5.042219|8.619983|6.968761|8.586376|17.700461|0.069589|0.069306|0.070553|0.107774|0.074741|0.091286|0.141405|0.211841|0.172364|0.210126|0.171101|0.292906|0.500000| 511.160087 -2592.722774 941.820541 -71.307745 -1211.049892 699.382109 -511.667783 2.000993 4048000000000006 41A10D7D9A000003 4138CDCDF745D179 40A98BFFFFFFFFFF 4010000000000000 413B897E00000001