Version2.5 2022-11-03T08:17:27Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 25-Oct-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCN1N=C1C=CC(C)=N1 RHF 6-31G(d) (6D,7F) CC1CCN1N=C1C=CC(C)=N1 C1[X(C9H13N3)] 69 C1 206 CC1CCN1N=C1C=CC(C)=N1 CC1=NC(=NN2CCC2C)C=C1 CC1CCN1N=C2C=CC(=N2)C InChIKey=HNZDCPDUHGPTJZ-UHFFFAOYSA-N InChI=1S/C9H13N3/c1-7-3-4-9(10-7)11-12-6-5-8(12)2/h3-4,8H,5-6H2,1-2H3 InChI=1/C9H13N3/c1-7-3-4-9(10-7)11-12-6-5-8(12)2/h3-4,8H,5-6H2,1-2H3 CC1CCN1N=C1C=CC(C)=N1 C01[X(C9H13N3)] 69 C1 206 CC1CCN1N=C1C=CC(C)=N1 C[C@H]1CC[C@H](N1)NN1CC[C@@H]1C C[C@H]1CC[C@H](N1)NN2CC[C@@H]2C InChIKey=ATDZMRFKCHTUBD-XHNCKOQMSA-N InChI=1S/C9H19N3/c1-7-3-4-9(10-7)11-12-6-5-8(12)2/h7-11H,3-6H2,1-2H3/t7-,8-,9+/m0/s1 InChI=1/C9H19N3/c1-7-3-4-9(10-7)11-12-6-5-8(12)2/h7-11H,3-6H2,1-2H3/t7-,8-,9+/m0/s1 5.111962258020D+02 -2.560233663018D+03 683.0475971770 -511.641596 1-A 2609.6011 44 162 206 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.60809 -15.59018 -15.53992 -11.28031 -11.27420 -11.25678 -11.24782 -11.23844 -11.22735 -11.22512 -11.22160 -11.20805 -1.35185 -1.26979 -1.16850 -1.04955 -1.01695 -0.99933 -0.97102 -0.87127 -0.85084 -0.78051 -0.75529 -0.72979 -0.70624 -0.65150 -0.62820 -0.61979 -0.59537 -0.57833 -0.56799 -0.56117 -0.55783 -0.54042 -0.52302 -0.51892 -0.50695 -0.48880 -0.45979 -0.44483 -0.43308 -0.40241 -0.35021 -0.30308 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07962 0.23712 0.24367 0.25884 0.26896 0.27327 0.28495 0.29350 0.30590 0.30802 0.31729 0.32372 0.33045 0.33636 0.34647 0.35336 0.35956 0.39080 0.39265 0.42805 0.43183 0.44744 0.45388 0.49660 0.51518 0.53231 0.59361 0.63560 0.70431 0.71975 0.73296 0.74084 0.74850 0.75471 0.76042 0.78009 0.78980 0.79318 0.82142 0.84138 0.84576 0.84805 0.87878 0.89133 0.89392 0.91701 0.92724 0.93996 0.96332 0.98684 1.00337 1.01495 1.02985 1.05674 1.06721 1.08750 1.10475 1.11596 1.12626 1.13139 1.14062 1.14632 1.16728 1.17071 1.17247 1.17624 1.19022 1.19813 1.20657 1.22557 1.22967 1.23529 1.24401 1.26198 1.28680 1.32818 1.33418 1.36938 1.39448 1.44318 1.50774 1.52409 1.54138 1.59276 1.63111 1.65840 1.67436 1.69083 1.71232 1.73928 1.76978 1.78702 1.82384 1.88726 1.92059 1.95222 1.98824 2.00693 2.04297 2.07005 2.09397 2.11105 2.14031 2.17001 2.19459 2.20374 2.22453 2.28836 2.29631 2.32929 2.33652 2.35980 2.37576 2.38694 2.42344 2.43861 2.46043 2.46997 2.48719 2.50302 2.52367 2.55284 2.58573 2.61063 2.65336 2.67112 2.67945 2.70241 2.73618 2.77522 2.78127 2.80743 2.83873 2.88138 2.90572 2.91339 2.93932 2.99590 3.01289 3.05224 3.10573 3.14082 3.18765 3.23081 3.26884 3.28825 3.36570 3.43706 3.58510 3.74813 4.40986 4.47789 4.53506 4.59432 4.63143 4.69668 4.72442 4.75419 4.86891 4.89794 4.98763 5.15978

10.41371 0.6298 0.3832 -0.9494 1.2020 |XX|YY|ZZ|XY|XZ|YZ| -58.4909 -70.1214 -73.3090 -2.4388 1.0885 0.3538

|XX|YY|ZZ|XY|XZ|YZ| 8.8162 -2.8143 -6.0019 -2.4388 1.0885 0.3538

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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 23 24 25 6 6 6 6 7 7 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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

760.32955 3554.06371 4164.67368 0.99995 0.01024 -0.00081 -0.01024 0.99995 -0.00211 0.00079 0.00212 1.00000 1 0.11392 0.02437 0.02080 2.37363 0.50780 0.43335 86.99 133.48 168.71 196.02 239.02 291.74 313.96 379.05 417.97 468.55 616.06 648.28 707.40 773.01 966.17 998.28 1063.26 1096.20 1218.60 1244.89 1280.19 1290.51 1412.28 1414.74 1446.78 1473.17 1496.64 1529.13 1603.48 1650.97 1671.18 1718.28 1739.72 1797.15 1820.86 1862.47 1871.16 1946.56 2013.64 2023.17 2048.65 2083.80 2131.14 2171.71 2200.18 2251.39 2257.16 2328.85 2334.13 2346.03 2353.60 2363.19 2399.24 2443.33 2620.57 2705.29 4591.99 4608.67 4609.31 4647.03 4677.94 4680.58 4699.74 4718.03 4752.27 4770.87 4782.63 4911.93 4958.61 0.227278 0.238111 0.239056 0.190241 -511.414318 -511.403485 -511.402541 -511.451355 1.637230D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1CCN1N=C1C=CC(C)=N1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 21.483103 10.496586 45.143066

21.672651 10 6 7 7 3

|36.858105| |12.572832|36.858105| |7.199684|12.334277|36.858105| |5.547018|8.934664|12.367959|36.858105| |7.566871|13.033291|9.145854|12.986673|53.358707| |5.853853|7.905534|5.719190|7.590732|19.559686|53.358707| |4.247361|5.348299|4.549443|6.384048|11.421674|20.506880|36.858105| |3.426252|3.978826|3.410292|4.297795|7.135974|10.803769|12.982673|36.858105| |2.857678|3.292007|3.005137|3.816284|5.764717|7.537333|8.515786|14.313027|36.858105| |2.945218|3.498986|3.372319|4.576960|6.397650|7.690725|8.892335|8.486500|12.880020|36.858105| |2.463597|2.861082|2.884190|3.760253|4.926383|5.429073|5.298157|5.178095|7.252574|12.737547|36.858105| |3.587516|4.487963|4.342486|6.553965|9.125983|10.797633|13.544502|8.130074|8.286561|14.929879|7.811348|53.358707| |17.534086|8.848950|6.321676|4.607514|7.538739|6.158358|3.490970|2.923775|2.491721|2.557758|2.189448|4.133666|0.500000| |17.557018|8.862761|5.371721|4.701783|9.150103|8.296202|4.377240|3.670619|2.979047|2.961440|2.443891|4.808042|0.300886|0.500000| |17.562331|8.853948|6.687635|5.362753|9.414289|7.157086|4.018562|3.238767|2.765450|2.901821|2.462945|4.807321|0.299955|0.300934|0.500000| |8.862879|17.507673|8.711507|7.061899|12.292122|9.900165|5.099654|3.981355|3.259391|3.364537|2.749406|5.690395|0.213023|0.212186|0.173391|0.500000| |5.690616|8.487201|17.614588|8.494106|8.713078|6.337421|3.887131|3.048979|2.731088|3.034420|2.656178|5.123328|0.154424|0.124500|0.142686|0.216403|0.500000| |6.907468|8.647637|17.588308|8.650341|9.633127|6.461119|3.918725|3.028984|2.718373|3.053906|2.679441|5.223516|0.173462|0.140205|0.205278|0.173384|0.299517|0.500000| |4.537047|6.962690|8.613464|17.552409|12.179501|9.418471|6.410209|4.435557|4.017692|4.874015|4.010846|9.315778|0.109739|0.111958|0.117681|0.181958|0.213320|0.172545|0.500000| |4.637641|6.298204|8.419710|17.651490|12.041271|8.369971|5.789048|4.025549|3.755742|4.745660|4.069422|9.233442|0.108881|0.111682|0.133692|0.141793|0.177202|0.212080|0.300291|0.500000| |3.392750|3.790463|3.146972|3.740712|6.345725|9.384193|8.454347|17.786178|8.756346|5.769120|4.051804|7.705988|0.081210|0.104572|0.087653|0.108043|0.079030|0.078094|0.105986|0.095817|0.500000| |2.483148|2.790214|2.572482|3.147340|4.663173|5.811557|5.785125|8.780736|17.765200|8.375687|6.438188|7.838404|0.061193|0.072155|0.066968|0.077396|0.065984|0.065492|0.091932|0.086636|0.197201|0.500000| |2.259557|2.622791|2.644411|3.353821|4.367258|4.819406|4.555747|4.674236|6.505503|8.926031|17.533296|8.238007|0.056548|0.062408|0.062005|0.071538|0.069147|0.067791|0.102183|0.097920|0.105241|0.175414|0.500000| |2.491106|2.916214|3.053637|4.041357|5.010458|5.226233|4.851242|4.365749|5.432769|8.954094|17.619592|10.100558|0.061677|0.067363|0.069898|0.076754|0.078132|0.079538|0.119353|0.127145|0.097507|0.132690|0.299580|0.500000| |2.295657|2.589373|2.582424|3.254811|4.382926|4.827540|4.558139|4.677772|6.508871|8.927891|17.534592|8.238769|0.056819|0.063818|0.064429|0.068739|0.065894|0.067874|0.093370|0.098193|0.105339|0.175507|0.302386|0.299648|0.500000| 511.196214 -2560.233716 925.629241 -71.280982 -1194.689243 683.047646 -511.641596 2.000871 402FFFFFFFFFFFED 419ED59B47FFFFF8 41366CCE05D17457 40C4800000000000 C030000000000000 419114D070000000