Version2.5
2022-11-02T14:51:23Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
20-Oct-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1C(C)N1N1C=C(C=N1)C#N
RHF
6-31G(d)
(6D,7F)
CC1C(C)N1N1C=C(C=N1)C#N
C1[X(C8H10N4)]
60
C1
200
CC1C(C)N1N1C=C(C=N1)C#N
CC1C(N1n1ncc(c1)C#N)C
CC1C(C)N1n2cc(cn2)C#N
InChIKey=FFQLGHKSHLQJNC-UHFFFAOYSA-N
InChI=1S/C8H10N4/c1-6-7(2)12(6)11-5-8(3-9)4-10-11/h4-7H,1-2H3
InChI=1/C8H10N4/c1-6-7(2)12(6)11-5-8(3-9)4-10-11/h4-7H,1-2H3
CC1C(C)N1N1C=C(C=N1)C#N
C01[X(C8H10N4)]
60
C1
200
CC1C(C)N1N1C=C(C=N1)C#N
NC[C@H]1CN[N@@](C1)[N@@]1[C@@H]([C@@H]1C)C
C[C@H]1[C@@H](C)N1N2C[C@@H](CN)CN2
InChIKey=IEDQOQWGPGCJOS-MEUQOTJWSA-N
InChI=1S/C8H18N4/c1-6-7(2)12(6)11-5-8(3-9)4-10-11/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12-/m0/s1
InChI=1/C8H18N4/c1-6-7(2)12(6)11-5-8(3-9)4-10-11/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12-/m0/s1
5.258155018578D+02
-2.574579219866D+03
673.3303780541
-526.4484048
1-A
2231.4945
43
157
200
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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13.01619
-6.0242 0.9394 0.7436
6.1422
|XX|YY|ZZ|XY|XZ|YZ|
-88.3844 -66.8372 -73.0112 -7.3536 -2.8613 -2.5883
|XX|YY|ZZ|XY|XZ|YZ|
-12.3068 9.2404 3.0664 -7.3536 -2.8613 -2.5883
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-169.6517 3.7925 4.0791 -3.5242 -29.2676 -11.2330 -3.8760 0.8595 -0.3903 -5.3732
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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162.09055
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
32.5373 89.9743 126.0136 184.6888 196.5721 206.1051 233.1105 292.4326 324.4161 337.7837 474.5854 506.5057 568.0206 609.0470 625.5389 681.5400 688.6822 726.5627 740.3059 849.6163 859.3296 971.8121 996.6563 1005.4141 1074.7863 1099.2079 1105.4744 1136.9220 1147.5466 1225.6544 1246.8344 1294.1343 1297.6660 1322.2761 1331.2268 1403.2593 1458.7529 1515.0843 1528.5641 1561.7276 1574.2376 1580.4097 1599.4745 1630.0456 1632.6464 1644.2640 1650.2676 1662.2501 1744.3160 2604.0107 3218.2492 3222.2210 3272.4027 3298.8559 3315.0192 3329.4610 3335.7944 3349.4488 3455.1496 3481.0720
4.3602 4.4183 5.4795 3.3770 1.7480 2.6366 1.2917 1.5904 3.9346 4.1361 4.5515 2.8658 7.5215 6.3901 5.0448 3.4535 4.7929 3.4741 5.5791 4.0195 3.1003 1.3921 2.8676 1.4099 1.2270 3.3053 4.4456 1.5605 1.6426 1.8315 1.9269 1.8682 1.6325 1.4535 1.3982 2.1196 2.8917 2.7686 1.7199 5.2623 1.2667 1.4066 1.8980 1.0504 1.0885 1.4469 1.7119 1.5100 4.7888 12.6819 1.0413 1.0479 1.1027 1.0918 1.0981 1.0918 1.0949 1.0972 1.0994 1.1013
0.0027 0.0211 0.0513 0.0679 0.0398 0.0660 0.0414 0.0801 0.2440 0.2780 0.6040 0.4332 1.4298 1.3966 1.1631 0.9451 1.3393 1.0805 1.8015 1.7095 1.3489 0.7746 1.6783 0.8397 0.8351 2.3530 3.2010 1.1884 1.2744 1.6210 1.7650 1.8435 1.6197 1.4973 1.4599 2.4591 3.6255 3.7444 2.3677 7.5620 1.8496 2.0699 2.8609 1.6444 1.7095 2.3048 2.7469 2.4582 8.5847 50.6664 6.3545 6.4101 6.9570 7.0001 7.1097 7.1311 7.1786 7.2524 7.7327 7.8627
0.3504 1.6059 2.4301 3.9726 3.5543 5.7395 0.6888 1.0822 5.2634 4.2724 0.8805 0.2984 0.4816 0.0040 1.8765 1.3115 25.2325 7.8377 17.2197 0.1962 6.3391 3.8854 12.9076 16.1555 0.4604 63.1233 20.0581 8.9929 3.9541 46.3525 3.3571 16.3758 2.0629 0.4005 0.0659 3.2462 27.7941 11.8969 0.3695 7.5745 6.7521 1.1509 14.6410 3.1887 3.7547 8.7034 3.6019 5.8840 42.5058 111.2178 23.6120 31.3348 27.4139 15.5991 4.4067 14.8969 22.7119 57.7511 1.8915 1.6019
1.5893 2.7100 2.1153 0.1774 1.5603 0.9074 0.3921 0.6007 0.6279 2.2606 5.5941 2.1304 6.6881 2.4877 2.0416 0.8051 4.3552 2.2776 6.9000 9.7101 13.0248 2.2108 9.6594 1.7280 5.2615 9.6174 11.4139 6.2289 2.3634 2.1832 0.9200 2.4233 3.5618 0.5998 1.0171 10.1165 17.4124 13.0375 23.0497 28.0676 3.7794 5.4972 12.8073 5.7129 18.3503 26.7757 8.9903 18.6448 22.7776 301.1266 25.6722 230.6369 86.7588 69.6442 63.6162 85.7388 130.0770 47.0823 84.6429 39.9377
0.7473 0.6410 0.7500 0.1589 0.5617 0.7398 0.4943 0.4124 0.6759 0.4345 0.3690 0.7485 0.7499 0.6878 0.3362 0.3789 0.7268 0.5350 0.4893 0.7251 0.1445 0.5789 0.2701 0.7468 0.7118 0.2182 0.2413 0.6871 0.7095 0.3173 0.7433 0.6845 0.7022 0.6815 0.7483 0.6005 0.3850 0.5778 0.3620 0.1615 0.5742 0.7499 0.2740 0.7243 0.7183 0.6948 0.3281 0.6736 0.4450 0.3163 0.1776 0.1154 0.6877 0.6410 0.6725 0.5044 0.2652 0.0673 0.3049 0.3440
0.8554 0.7812 0.8571 0.2742 0.7194 0.8504 0.6616 0.5840 0.8066 0.6058 0.5390 0.8562 0.8571 0.8151 0.5032 0.5495 0.8418 0.6970 0.6571 0.8406 0.2525 0.7333 0.4253 0.8551 0.8316 0.3582 0.3888 0.8145 0.8301 0.4817 0.8527 0.8127 0.8251 0.8106 0.8560 0.7504 0.5560 0.7324 0.5316 0.2780 0.7295 0.8571 0.4301 0.8401 0.8360 0.8199 0.4940 0.8050 0.6159 0.4806 0.3016 0.2069 0.8149 0.7812 0.8042 0.6706 0.4192 0.1262 0.4673 0.5119
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
6 6 6 6 7 7 6 6 6 7 6 7 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 14.00307 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
810.19303 3167.21612 3560.75036
0.99991 -0.00673 -0.01137 0.00662 0.99993 -0.00994 0.01143 0.00987 0.99989
1
0.10691 0.02735 0.02432
2.22754 0.56982 0.50684
46.81 129.45 181.31 265.73 282.82 296.54 335.39 420.75 466.76 486.00 682.82 728.75 817.25 876.28 900.01 980.58 990.86 1045.36 1065.14 1222.41 1236.38 1398.22 1433.97 1446.57 1546.38 1581.51 1590.53 1635.78 1651.06 1763.44 1793.92 1861.97 1867.05 1902.46 1915.34 2018.98 2098.82 2179.87 2199.26 2246.98 2264.98 2273.86 2301.29 2345.27 2349.01 2365.73 2374.37 2391.61 2509.68 3746.59 4630.34 4636.06 4708.26 4746.32 4769.57 4790.35 4799.46 4819.11 4971.19 5008.49
0.190628
0.201046
0.201990
0.153737
-526.257777
-526.247358
-526.246414
-526.294668
1.618447D-04
MUNgauss
RevisionA2.1
retrievium
02-Nov-2022
GDB_13 Smiles: CC1C(C)N1N1C=C(C=N1)C#N
RHF
6-31G(d)
(6D,10F)
C1
162.090546
|X|Y|Z|
20.169514 13.476549 40.533922
22.251754
8
|36.858105|
|12.598598|36.858105|
|7.241274|12.926068|36.858105|
|6.075266|7.257992|12.606771|36.858105|
|7.200512|13.011617|12.942616|7.267434|53.358707|
|6.343294|7.773367|7.800701|6.503003|18.659260|53.358707|
|4.520237|5.246035|5.997617|5.822122|10.791497|19.542801|36.858105|
|3.953562|4.159495|4.346131|4.389293|7.401655|11.989191|13.848711|36.858105|
|4.633093|4.548833|4.281022|4.144879|7.590364|12.380289|8.672461|13.516127|36.858105|
|6.472009|6.439607|5.498966|4.894154|10.941984|19.512786|8.601954|8.523096|14.632938|53.358707|
|3.078814|3.192131|3.387221|3.536842|5.350751|7.296280|7.582181|13.350896|7.457827|7.170127|36.858105|
|2.611856|2.688735|2.857349|3.010749|4.361641|5.542642|5.333642|7.429908|5.273287|5.474963|16.753215|53.358707|
|17.539597|9.008606|6.161197|5.471533|7.452216|6.459581|3.677149|3.260452|3.684226|6.439477|2.650687|3.132658|0.500000|
|17.616619|8.887290|5.482532|4.621791|8.422959|7.903786|4.178291|3.842547|4.769835|9.190259|3.005558|3.480333|0.300817|0.500000|
|17.658239|8.725701|6.710508|6.709365|8.900911|9.155176|4.945493|4.431848|5.225063|9.583817|3.416792|3.907445|0.301355|0.303173|0.500000|
|8.803218|17.698350|8.746568|5.416198|12.446881|7.942491|4.280450|3.515416|3.830743|7.011088|2.794153|3.265584|0.213932|0.211938|0.171825|0.500000|
|5.416556|8.708360|17.694450|8.769875|12.330736|7.954187|4.967149|3.701963|3.567112|5.932155|3.015343|3.543357|0.138767|0.122531|0.136952|0.216285|0.500000|
|6.658106|6.739049|8.741683|17.634121|9.084146|9.567998|6.226518|4.957462|4.804672|7.646842|3.907892|4.457189|0.159033|0.140329|0.238275|0.137057|0.171629|0.500000|
|4.594656|5.476681|8.866931|17.556332|8.432342|8.029705|6.069552|4.471527|3.936471|5.959897|3.736550|4.372630|0.116071|0.104241|0.139358|0.122589|0.212317|0.301924|0.500000|
|5.535187|6.152769|8.958191|17.556247|7.466527|6.572453|4.373119|3.533208|3.416548|5.386056|2.971154|3.541079|0.153528|0.117306|0.164282|0.137693|0.210194|0.301857|0.302319|0.500000|
|3.964683|4.774683|6.026045|6.006724|9.612004|12.344561|17.835259|8.536835|5.855271|8.057604|6.416796|6.740678|0.093308|0.099917|0.117708|0.111429|0.148094|0.163178|0.194676|0.125400|0.500000|
|4.070296|3.816282|3.518597|3.445861|5.927266|8.325753|5.872424|8.520800|17.805171|12.556284|6.408838|6.740761|0.092749|0.120908|0.126452|0.092347|0.083502|0.110291|0.090861|0.081959|0.123483|0.500000|
525.815022
-2574.577861
920.554500
-71.570493
-1199.778832
673.330427
-526.448405
2.001205
4048000000000004
41B2322E04000001
414B151AD05F417F
40A1580000000000
C01FFFFFFFFFFFFE
414051EB7FFFFFFF