Version2.5
2022-11-16T17:07:36Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
04-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1NC(=N)C=CC(=C)C1(C)C
RHF
6-31G(d)
(6D,7F)
CC1NC(=N)C=CC(=C)C1(C)C
C1[X(C10H16N2)]
78
C1
212
CC1NC(=N)C=CC(=C)C1(C)C
N=C1C=CC(=C)C(C(N1)C)(C)C
CC1NC(=N)C=CC(=C)C1(C)C
InChIKey=AQALLJWTCIMXMA-UHFFFAOYSA-N
InChI=1S/C10H16N2/c1-7-5-6-9(11)12-8(2)10(7,3)4/h5-6,8H,1H2,2-4H3,(H2,11,12)
InChI=1/C10H16N2/c1-7-5-6-9(11)12-8(2)10(7,3)4/h5-6,8H,1H2,2-4H3,(H2,11,12)/f/h11-12H
CC1NC(=N)C=CC(=C)C1(C)C
C01[X(C10H16N2)]
78
C1
212
CC1NC(=N)C=CC(=C)C1(C)C
N[C@@H]1CC[C@@H](C([C@H](N1)C)(C)C)C
C[C@H]1CC[C@@H](N)N[C@H](C)C1(C)C
InChIKey=YDBNWOUCNDNWAX-YIZRAAEISA-N
InChI=1S/C10H22N2/c1-7-5-6-9(11)12-8(2)10(7,3)4/h7-9,12H,5-6,11H2,1-4H3/t7-,8+,9-/m0/s1
InChI=1/C10H22N2/c1-7-5-6-9(11)12-8(2)10(7,3)4/h7-9,12H,5-6,11H2,1-4H3/t7-,8+,9-/m0/s1
4.964344558909D+02
-2.644866332823D+03
743.5171143589
-496.8456442
1-A
1939.5209
45
167
212
|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|
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|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|A|A|A|A|A|
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11.30624
-3.0134 -1.0181 0.8530
3.2931
|XX|YY|ZZ|XY|XZ|YZ|
-82.0617 -66.9924 -77.9055 -5.0862 1.0098 -0.4698
|XX|YY|ZZ|XY|XZ|YZ|
-6.4085 8.6608 -2.2523 -5.0862 1.0098 -0.4698
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-37.4914 0.7908 -0.5883 8.3696 -25.2241 5.6786 -1.0561 3.1446 2.9137 2.7664
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1550.7659 -666.0634 -480.8097 -85.0334 7.7818 11.5729 -18.2966 0.8366 3.0471 -339.1359 -329.4579 -205.2453 0.6560 -5.1345 -1.0049
0
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164.13135
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 70 71 72 73 74 75 76 77 78
|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|
67.7842 78.0497 155.5513 213.5506 235.5991 254.9784 287.8829 323.3477 351.9597 362.3623 380.9428 409.3251 416.1924 439.0310 473.7765 515.5099 564.8025 593.4791 655.9647 667.9624 766.2952 791.6254 825.1767 826.9919 890.3908 899.2157 919.6319 951.0309 1008.7560 1037.3828 1054.5582 1057.4359 1078.7850 1123.3597 1135.1412 1137.5631 1215.8820 1230.6489 1276.2409 1307.8007 1322.1949 1372.2381 1392.9839 1448.3972 1496.1628 1528.3590 1554.5683 1556.2930 1568.4343 1578.1605 1596.8685 1615.2385 1631.2561 1633.5335 1639.7541 1645.9925 1652.2957 1658.9847 1673.3370 1804.6721 1850.9801 1900.9689 3209.9298 3217.2224 3219.7444 3235.8878 3265.5586 3276.0173 3280.4506 3292.2658 3301.7464 3323.9709 3334.1863 3351.9689 3361.8550 3440.8308 3768.6798 3832.9506
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0.0125 0.0113 0.0400 0.0608 0.0396 0.0626 0.0747 0.0828 0.2231 0.2648 0.2031 0.2869 0.2608 0.3978 0.3518 0.5038 0.5570 0.3688 0.5479 0.5951 0.7814 0.7623 1.2028 1.0896 0.6945 0.8751 1.5394 0.7564 1.4363 0.9498 1.0379 1.1469 0.9482 1.0989 1.0053 0.9995 1.9474 1.4445 2.5471 1.7621 2.3592 2.3031 2.0118 2.0142 1.8811 2.0216 2.1292 1.7973 1.8305 1.8430 2.2349 2.0617 2.1193 1.6680 1.6756 1.6798 1.8521 2.0698 1.7611 9.4861 9.5024 12.5910 6.3146 6.3348 6.3868 6.6574 6.9319 6.9710 6.9831 7.0373 7.0791 7.1452 7.1104 7.0910 7.2629 7.7514 9.0046 9.3165
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1.8892 4.9124 1.5363 3.2149 0.3150 0.6997 0.1822 0.8602 2.1984 0.1675 1.4877 3.0501 1.3129 7.4862 1.2072 2.8782 3.0105 2.1742 12.0941 8.6223 6.8578 2.0933 9.1900 10.5580 5.1549 7.0679 2.6040 8.2605 4.7528 6.1531 7.6663 7.9752 4.4680 8.9778 2.4906 8.4212 1.2570 4.2798 12.0261 5.9341 7.3263 3.4146 16.0201 48.6864 12.8154 51.4542 9.2601 2.5710 0.5847 10.2339 27.7007 29.5757 14.7610 13.5997 21.7064 3.4600 12.0344 18.2277 8.3856 2.3117 74.0851 628.2272 24.1318 16.0062 130.5481 144.7057 23.3822 101.1422 46.3218 41.5112 47.5966 37.0244 22.3235 53.9180 162.7365 73.5161 143.7772 62.0433
0.7396 0.7179 0.7451 0.7225 0.7361 0.7308 0.6926 0.7083 0.6127 0.7087 0.4773 0.4281 0.4798 0.4734 0.7351 0.6556 0.6942 0.3180 0.1140 0.1587 0.2447 0.7247 0.7471 0.7117 0.3036 0.6448 0.2261 0.7343 0.5778 0.7367 0.6306 0.5547 0.7446 0.6762 0.5958 0.7173 0.1578 0.4797 0.5068 0.6397 0.4627 0.5803 0.4733 0.3929 0.6235 0.3186 0.7448 0.4484 0.4743 0.3746 0.4348 0.4575 0.6690 0.7357 0.6874 0.4288 0.5603 0.2545 0.5499 0.7478 0.2912 0.2900 0.0703 0.1876 0.0325 0.0995 0.7481 0.7498 0.7452 0.7422 0.6760 0.6728 0.7269 0.3188 0.1836 0.6737 0.3445 0.2567
0.8503 0.8358 0.8539 0.8389 0.8480 0.8445 0.8184 0.8292 0.7598 0.8295 0.6462 0.5995 0.6485 0.6426 0.8473 0.7920 0.8195 0.4825 0.2047 0.2739 0.3932 0.8404 0.8552 0.8316 0.4658 0.7840 0.3688 0.8468 0.7324 0.8484 0.7735 0.7136 0.8536 0.8068 0.7467 0.8354 0.2726 0.6484 0.6727 0.7803 0.6327 0.7344 0.6425 0.5641 0.7681 0.4832 0.8537 0.6192 0.6434 0.5451 0.6060 0.6278 0.8017 0.8478 0.8147 0.6002 0.7182 0.4057 0.7096 0.8557 0.4510 0.4496 0.1313 0.3160 0.0629 0.1810 0.8559 0.8570 0.8540 0.8520 0.8067 0.8044 0.8419 0.4835 0.3102 0.8050 0.5124 0.4085
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 7 6 7 6 6 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 14.00307 12.00000 14.00307 12.00000 12.00000 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
1255.22997 2216.55557 2577.82488
0.99973 -0.02230 0.00578 0.02227 0.99974 0.00574 -0.00591 -0.00561 0.99997
1
0.06900 0.03908 0.03360
1.43778 0.81421 0.70010
97.53 112.30 223.80 307.25 338.97 366.86 414.20 465.23 506.39 521.36 548.09 588.93 598.81 631.67 681.66 741.70 812.62 853.88 943.79 961.05 1102.53 1138.97 1187.25 1189.86 1281.07 1293.77 1323.15 1368.32 1451.37 1492.56 1517.27 1521.41 1552.13 1616.26 1633.22 1636.70 1749.38 1770.63 1836.23 1881.63 1902.34 1974.34 2004.19 2083.92 2152.64 2198.97 2236.68 2239.16 2256.63 2270.62 2297.54 2323.97 2347.01 2350.29 2359.24 2368.22 2377.29 2386.91 2407.56 2596.52 2663.15 2735.07 4618.37 4628.87 4632.49 4655.72 4698.41 4713.46 4719.84 4736.84 4750.48 4782.45 4797.15 4822.74 4836.96 4950.59 5422.29 5514.76
0.266128
0.277361
0.278305
0.229903
-496.579516
-496.568283
-496.567339
-496.615741
1.623411D-04
MUNgauss
RevisionA2.1
retrievium
16-Nov-2022
GDB_13 Smiles: CC1NC(=N)C=CC(=C)C1(C)C
RHF
6-31G(d)
(6D,10F)
C1
164.131349
|X|Y|Z|
23.108508 18.441935 32.640527
24.049821
7
|36.858105|
|12.407501|36.858105|
|7.666150|13.102580|53.358707|
|6.076518|7.534781|18.884632|36.858105|
|4.688556|5.299008|11.464434|15.045015|53.358707|
|5.452144|6.211125|10.471611|12.841291|10.776013|36.858105|
|5.506523|6.203362|8.448429|7.412494|7.055238|14.335994|36.858105|
|6.279371|7.472744|8.133818|5.735769|5.670549|7.409457|12.879202|36.858105|
|4.921642|5.179886|5.774246|4.147577|4.452174|5.204034|8.003546|14.339703|36.858105|
|7.319775|12.245377|10.335106|5.847806|5.781362|5.974772|7.291763|12.465341|7.563807|36.858105|
|6.075533|7.603267|6.840257|4.042876|4.385495|4.087479|4.856877|7.501886|6.656200|12.370557|36.858105|
|4.842850|7.516055|9.138986|5.371323|5.599547|5.304044|5.936464|7.639719|5.535476|12.345208|7.679598|36.858105|
|17.556279|8.845308|9.647176|5.715709|6.535854|4.742439|4.457384|4.704777|3.855136|5.408324|4.707234|4.064428|0.500000|
|17.578825|8.723437|7.574964|4.568730|5.044005|4.346802|4.662598|5.724908|4.942207|6.681266|6.752746|4.432223|0.302024|0.500000|
|17.586613|8.722751|9.212679|6.396054|6.634309|6.425446|6.593833|6.865046|5.414792|6.528562|5.219138|4.457155|0.302078|0.301694|0.500000|
|8.963552|17.575623|12.927388|5.737506|6.147250|4.678980|4.640290|5.545684|4.266222|9.012130|7.456040|6.878684|0.216949|0.213535|0.173811|0.500000|
|6.513101|9.191834|25.996479|9.760443|11.207349|5.753577|4.713032|4.578177|3.496683|5.719378|4.294689|5.389659|0.191261|0.137768|0.154920|0.242146|0.500000|
|4.013121|4.347904|8.290385|10.119416|25.884638|7.797934|5.051726|3.875327|3.132550|3.735935|2.895729|3.645504|0.112268|0.090970|0.120470|0.103574|0.160230|0.500000|
|4.331565|4.636061|7.675296|8.922864|10.135361|17.704383|9.324844|5.483986|4.334402|4.486374|3.338108|4.182592|0.109901|0.099771|0.141631|0.103717|0.129542|0.245740|0.500000|
|4.376318|4.626248|6.288298|5.497506|5.857436|9.385793|17.691817|8.901122|7.641768|5.408086|4.071302|4.705616|0.102210|0.108250|0.145665|0.102684|0.104140|0.122787|0.235333|0.500000|
|4.146615|4.190830|4.991188|3.778690|4.184219|4.926284|7.439973|9.087436|17.712911|5.441919|4.841676|4.411441|0.094085|0.114213|0.131439|0.097621|0.085694|0.084135|0.121065|0.240097|0.500000|
|4.530038|4.716586|5.106265|3.525141|3.892912|4.116119|5.612562|9.003390|17.775244|6.834312|7.557737|5.130726|0.100077|0.134868|0.130777|0.114312|0.088535|0.075502|0.097523|0.148538|0.291130|0.500000|
|6.622167|6.758871|6.126064|3.752073|4.136061|3.843098|4.568484|6.794892|6.654648|8.657859|17.588197|5.512580|0.139236|0.235853|0.158970|0.179262|0.108843|0.076588|0.088687|0.109198|0.137264|0.220476|0.500000|
|5.536066|7.104204|6.621632|3.768785|4.210985|3.602380|4.014047|5.484142|4.838859|8.808841|17.554893|6.980483|0.127673|0.170144|0.126097|0.233171|0.121712|0.076324|0.083194|0.094551|0.105591|0.147703|0.301643|0.500000|
|4.593410|5.499866|5.613060|3.506663|3.893197|3.672233|4.457330|6.730284|6.816531|8.742899|17.580952|7.118673|0.103724|0.138741|0.116834|0.149237|0.099453|0.072938|0.085561|0.108761|0.138844|0.239349|0.302171|0.303438|0.500000|
|4.010342|5.479778|6.658928|4.251741|4.645646|4.466500|5.252989|6.890721|5.700455|8.795862|7.150669|17.555648|0.094498|0.106606|0.105523|0.143070|0.114571|0.086986|0.102639|0.124372|0.127013|0.153200|0.144388|0.175101|0.220469|0.500000|
|4.529880|7.004387|8.679313|4.798228|5.275948|4.371020|4.571232|5.528420|4.338950|8.760496|6.950215|17.543431|0.110388|0.116865|0.110958|0.209606|0.155267|0.093846|0.099264|0.104308|0.099304|0.116941|0.140703|0.208297|0.174505|0.300893|0.500000|
|4.483698|6.678100|9.941742|6.392630|6.566754|6.320858|6.557489|6.997675|4.996069|8.679119|5.523303|17.638325|0.107757|0.109555|0.119430|0.162139|0.159485|0.119132|0.137280|0.142421|0.117292|0.122305|0.122117|0.141391|0.143938|0.301520|0.302655|0.500000|
496.433905
-2644.863619
979.029610
-70.962711
-1240.362814
743.517168
-496.845646
2.000829
4010000000000003
418DD3755FFFFFFB
412535A8CCCCCCC9
409B3C0000000000
4014000000000000
4110693C00000000