Version2.5 2022-11-23T11:26:56Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 09-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCN=CNC(C=C)C1=C RHF 6-31G(d) (6D,7F) CC1CCN=CNC(C=C)C1=C C1[X(C10H16N2)] 78 C1 212 CC1CCN=CNC(C=C)C1=C C=CC1NC=NCCC(C1=C)C CC1CCN=CNC(C=C)C1=C InChIKey=DCKZXYZMXQIFNC-UHFFFAOYSA-N InChI=1S/C10H16N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h4,7-8,10H,1,3,5-6H2,2H3,(H,11,12) InChI=1/C10H16N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h4,7-8,10H,1,3,5-6H2,2H3,(H,11,12)/f/h12H CC1CCN=CNC(C=C)C1=C C01[X(C10H16N2)] 78 C1 212 CC1CCN=CNC(C=C)C1=C CC[C@@H]1NCNCC[C@@H]([C@H]1C)C CC[C@@H]1NCNCC[C@H](C)[C@H]1C InChIKey=HSXMQUGCCONGBC-AEJSXWLSSA-N InChI=1S/C10H22N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1 InChI=1/C10H22N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1 4.964084823601D+02 -2.614367107004D+03 728.0929420354 -496.8138222 1-A 2119.8017 45 167 212 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0.8426 0.8199 0.5308 0.8107 0.3573 0.6826 0.2919 0.3805 0.6600 0.5287 0.8250 0.5864 0.8571 0.3739 0.1955 0.8571 0.3139 0.8444 0.5191 0.5465 0.7591 0.8385 0.7977 0.8563 0.5092 0.8571 0.7844 0.8532 0.8092 0.4423 0.8571 0.8209 0.2020 0.8106 0.7616 0.7968 0.4246 0.7937 0.8494 0.6051 0.8399 0.7227 0.8275 0.8322 0.7847 0.8545 0.2903 0.7885 0.8129 0.8492 0.7856 0.8490 0.1944 0.8285 0.3836 0.6745 0.2370 0.2980 0.4276 0.1566 0.5782 0.6966 0.8262 0.8071 0.4045 0.2963 0.4224 0.1698 0.7469 0.8398 0.4528 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 6 6 6 6 7 6 7 6 6 6 6 6 1 1 1 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 12.00000 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 1.00783 1.00783 1.00783 1428.65750 2169.70711 3086.54928 0.99937 0.03485 0.00592 -0.03483 0.99938 -0.00434 -0.00607 0.00413 0.99997 1 0.06063 0.03992 0.02806 1.26324 0.83179 0.58471 96.05 141.01 166.31 238.68 325.46 363.13 393.58 419.14 430.99 474.07 532.60 545.24 631.47 678.14 755.04 846.82 907.99 1020.68 1049.60 1111.11 1147.71 1203.39 1325.62 1338.62 1380.25 1433.98 1476.02 1530.58 1537.75 1554.86 1563.43 1570.16 1638.26 1656.59 1670.58 1706.76 1738.07 1776.00 1781.33 1833.50 1904.26 1955.36 2040.02 2065.28 2068.57 2103.95 2120.75 2201.04 2209.27 2217.28 2245.38 2247.03 2296.25 2303.69 2339.09 2344.55 2363.37 2377.72 2385.09 2696.66 2699.79 2811.04 4594.76 4610.68 4613.81 4622.72 4632.38 4666.65 4690.76 4699.02 4712.01 4718.73 4782.29 4805.70 4824.92 4900.86 4927.39 5405.04 0.266319 0.277434 0.278378 0.229745 -496.547503 -496.536388 -496.535444 -496.584077 1.631159D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CCN=CNC(C=C)C1=C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 27.036937 34.153751 14.910324 23.967772 8 6 7 6 2 |36.858105| |12.406734|36.858105| |7.565158|12.352703|36.858105| |4.878448|7.313877|12.447281|36.858105| |4.045414|5.811255|7.568600|13.098994|53.358707| |3.882599|5.605079|5.962363|8.131130|20.815837|36.858105| |4.295518|6.432706|5.694483|6.796501|10.941169|13.416797|53.358707| |5.042490|7.389628|5.413176|5.283156|7.868598|7.760930|17.535893|36.858105| |3.823443|4.841821|3.967812|3.951892|6.271213|6.156424|10.496645|12.604009|36.858105| |3.292437|3.876571|3.195028|3.164044|4.804047|4.431008|7.448970|7.615183|14.449610|36.858105| |7.493042|12.468198|7.434101|5.879661|8.036190|6.540639|10.532981|12.516309|7.453422|5.297937|36.858105| |6.387626|7.621448|5.775308|4.593858|6.576888|5.146119|7.302688|7.653132|6.639177|4.973689|14.422249|36.858105| |17.545142|8.800756|6.876411|4.649907|5.025087|3.468121|5.171568|4.165812|3.233295|2.850675|5.482615|4.715303|0.500000| |17.561738|8.747786|5.483601|4.013705|4.780566|3.525828|5.505261|5.025789|3.921422|3.502428|6.949647|6.163432|0.301164|0.500000| |17.557808|8.714180|6.906789|4.467738|5.234190|3.614179|5.148579|4.397778|3.552201|3.057923|6.591135|6.623340|0.302549|0.301704|0.500000| |8.964683|17.537262|8.934699|6.984904|7.370456|5.468766|9.565726|7.473955|4.714543|3.901858|8.987701|5.733294|0.219068|0.210906|0.173789|0.500000| |7.346455|8.899972|17.513674|8.996587|7.647287|4.576096|6.126501|4.293327|3.287557|2.761484|5.491622|4.554577|0.220000|0.145780|0.185836|0.210750|0.500000| |6.683945|8.798864|17.538886|8.845511|9.605318|5.480569|6.634651|4.847199|3.821097|3.070091|6.895972|6.228247|0.162144|0.138676|0.198428|0.174540|0.303343|0.500000| |4.661902|6.889280|8.873224|17.554056|12.355719|7.424406|10.076035|5.367948|3.908106|3.203878|5.437498|4.113823|0.127376|0.110167|0.112986|0.216597|0.210929|0.174006|0.500000| |4.141328|5.453724|8.938975|17.577579|12.706242|6.032055|6.800827|4.069710|3.257850|2.694461|4.491959|3.788744|0.114299|0.095500|0.109309|0.145009|0.228036|0.209923|0.302083|0.500000| |3.275330|4.378652|4.570351|5.732686|13.019575|17.590710|12.096599|6.372696|6.139061|4.493456|5.290430|4.599033|0.081638|0.084637|0.086814|0.117764|0.102429|0.123765|0.147074|0.132218|0.500000| |3.580841|4.895404|4.411677|5.243615|8.386184|9.540348|25.878876|9.394430|7.376206|5.738700|5.735122|4.380565|0.090077|0.096414|0.088584|0.151288|0.102551|0.107990|0.162920|0.115794|0.225563|0.500000| |5.054742|6.826356|4.774866|4.574585|6.287111|5.731527|12.634994|17.531412|9.016941|7.378553|9.024156|6.071688|0.118772|0.148712|0.117203|0.218380|0.111678|0.115709|0.136802|0.100916|0.134936|0.225682|0.500000| |3.494388|4.374707|3.849646|3.906750|6.593584|6.469962|9.145103|8.605020|17.667357|9.193036|6.513184|6.472079|0.082741|0.096789|0.093448|0.114059|0.088056|0.107166|0.103369|0.091029|0.199311|0.176418|0.172644|0.500000| |3.326946|3.822601|3.074737|3.012765|4.386835|3.933601|6.880663|6.912527|9.084102|17.686624|4.928022|4.461311|0.080922|0.101048|0.083960|0.110803|0.075276|0.080470|0.086791|0.071518|0.106798|0.148744|0.222094|0.173762|0.500000| |2.827507|3.233071|2.770688|2.762902|4.233436|3.809045|5.942412|5.464413|9.095263|17.712650|4.236839|4.214813|0.068956|0.082981|0.074604|0.089274|0.067412|0.075365|0.076906|0.066858|0.111771|0.128465|0.144758|0.219313|0.289273|0.500000| |4.752084|5.452034|4.468170|3.873247|5.840736|4.771958|6.681109|6.964394|7.604952|5.719306|9.054918|17.747636|0.104177|0.133263|0.136276|0.125831|0.101688|0.133192|0.098141|0.091087|0.126963|0.117198|0.153977|0.221659|0.134106|0.138736|0.500000| |6.920823|6.973950|5.715992|4.279217|5.846197|4.275101|5.845630|5.473803|4.833157|3.918615|9.091791|17.724266|0.140157|0.177816|0.233254|0.142179|0.130661|0.184669|0.104651|0.101951|0.106985|0.099772|0.130774|0.133938|0.100704|0.095985|0.290944|0.500000| 496.408417 -2614.366954 963.987044 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