Version2.5
2022-11-02T20:16:23Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
22-Oct-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CCN1N1CCNCC1=N
RHF
6-31G(d)
(6D,7F)
CC1CCN1N1CCNCC1=N
C1[X(C8H16N4)]
78
C1
212
CC1CCN1N1CCNCC1=N
N=C1CNCCN1N1CCC1C
CC1CCN1N2CCNCC2=N
InChIKey=HVRDPDJRXXROBX-UHFFFAOYSA-N
InChI=1S/C8H16N4/c1-7-2-4-11(7)12-5-3-10-6-8(12)9/h7,9-10H,2-6H2,1H3
InChI=1/C8H16N4/c1-7-2-4-11(7)12-5-3-10-6-8(12)9/h7,9-10H,2-6H2,1H3
CC1CCN1N1CCNCC1=N
C01[X(C8H16N4)]
78
C1
212
CC1CCN1N1CCNCC1=N
N[C@@H]1CNCC[N@]1[N@]1CC[C@@H]1C
C[C@H]1CCN1N2CCNC[C@H]2N
InChIKey=ILGWPTIXXAYDKU-YUMQZZPRSA-N
InChI=1S/C8H18N4/c1-7-2-4-11(7)12-5-3-10-6-8(12)9/h7-8,10H,2-6,9H2,1H3/t7-,8-/m0/s1
InChI=1/C8H18N4/c1-7-2-4-11(7)12-5-3-10-6-8(12)9/h7-8,10H,2-6,9H2,1H3/t7-,8-/m0/s1
5.294968271724D+02
-2.780116025777D+03
771.2544943499
-529.9553909
1-A
2223.0419
46
166
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|A|
-15.59152 -15.56801 -15.55570 -15.52171 -11.29836 -11.26130 -11.25723 -11.25638 -11.25172 -11.23040 -11.21186 -11.20887 -1.32838 -1.24036 -1.20079 -1.14879 -1.01917 -0.99580 -0.96230 -0.90301 -0.86490 -0.84460 -0.76561 -0.74091 -0.70640 -0.67715 -0.64219 -0.63744 -0.63202 -0.61012 -0.60339 -0.58312 -0.57291 -0.55877 -0.53596 -0.52394 -0.51399 -0.50404 -0.48397 -0.47941 -0.46477 -0.44478 -0.42461 -0.39887 -0.36098 -0.31379
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18524 0.22753 0.24167 0.25275 0.27015 0.27337 0.27955 0.28679 0.30113 0.30939 0.32054 0.32322 0.33104 0.33741 0.34637 0.35244 0.36211 0.36921 0.38192 0.39366 0.42514 0.42930 0.44702 0.45270 0.46257 0.48762 0.49409 0.52493 0.57451 0.62317 0.69919 0.72172 0.74726 0.75479 0.76311 0.76684 0.77323 0.79535 0.81463 0.82022 0.83171 0.85955 0.87379 0.88882 0.89986 0.91833 0.92466 0.95780 0.96272 0.98549 1.00835 1.03287 1.03824 1.04920 1.07638 1.08474 1.09227 1.11672 1.12758 1.13106 1.13818 1.14326 1.15525 1.16924 1.17339 1.18228 1.18475 1.18654 1.19604 1.21165 1.23192 1.23484 1.24279 1.25469 1.25829 1.27300 1.29790 1.31323 1.32851 1.33462 1.37998 1.43190 1.47222 1.49827 1.55319 1.56643 1.59369 1.66005 1.67719 1.70159 1.72861 1.75221 1.76937 1.82630 1.84287 1.94327 1.97323 1.98061 2.00010 2.04579 2.05479 2.07796 2.10003 2.11032 2.14389 2.16547 2.17158 2.20524 2.21101 2.23605 2.27542 2.29435 2.32936 2.33133 2.34160 2.37241 2.39181 2.40739 2.41832 2.44162 2.45237 2.46802 2.48644 2.49849 2.52440 2.55067 2.59539 2.63241 2.65953 2.67919 2.70596 2.73450 2.76620 2.77559 2.78740 2.80500 2.81164 2.84131 2.87777 2.91429 2.93093 2.96506 2.98500 3.03925 3.06466 3.07401 3.09216 3.11877 3.18068 3.19061 3.27254 3.34822 3.42792 3.51357 4.35282 4.38699 4.54758 4.58782 4.62046 4.67236 4.74127 4.78759 4.87675 4.93674 4.95818 5.13793
13.57919
-0.4249 -1.6189 0.7722
1.8433
|XX|YY|ZZ|XY|XZ|YZ|
-72.4846 -72.3929 -74.7383 -3.4260 4.7127 2.4376
|XX|YY|ZZ|XY|XZ|YZ|
0.7206 0.8124 -1.5330 -3.4260 4.7127 2.4376
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
23.3354 -3.7153 1.7302 -13.0149 19.1180 -12.0824 -7.4242 -2.5508 1.7299 -1.4215
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-2110.8620 -790.8105 -193.9282 -54.4503 51.0907 -8.0209 -3.5746 6.8143 3.8202 -438.1399 -342.5683 -170.0861 0.6915 11.6812 3.7453
0
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168.13750
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|
68.1655 86.5999 136.4140 166.9164 195.1239 227.6109 259.2561 290.6606 356.5500 377.4032 408.8435 459.0518 501.8847 553.7684 572.0806 597.3102 713.7430 766.9212 813.3771 884.8252 890.8391 938.8129 954.4527 989.5356 997.8584 1023.7921 1028.3036 1055.6429 1087.0420 1102.5073 1157.3819 1165.5152 1213.7326 1219.0409 1248.8088 1269.4410 1278.4950 1290.0613 1319.2278 1326.7911 1336.7363 1369.4078 1399.1757 1406.8840 1430.1931 1471.2301 1485.2239 1493.6838 1506.4287 1521.1947 1543.7580 1568.9981 1599.9663 1621.5402 1632.8522 1637.7510 1639.2539 1645.7059 1647.3834 1671.9046 1672.7714 1886.4033 3166.8883 3188.3108 3205.0647 3218.8439 3222.0655 3226.2228 3246.0106 3264.2388 3271.2506 3282.1577 3282.3811 3296.6532 3306.9934 3350.5711 3740.3398 3742.9063
2.9152 3.3103 2.9608 2.4272 2.5555 1.1990 2.3646 3.7813 2.3750 2.6680 3.3588 2.8670 2.9053 3.0906 2.5838 3.2119 2.9919 2.8573 2.2629 1.7692 1.7048 1.6749 1.1731 2.0929 2.4630 1.8914 1.4306 2.0366 2.3235 2.0050 2.3451 2.3421 1.7748 2.6171 1.7173 2.2776 2.5618 1.9650 1.4602 2.2368 1.2741 1.7482 1.3792 1.3861 1.4555 1.2406 1.5387 1.3007 1.6674 1.3883 1.4333 1.3788 2.1195 1.0950 1.0551 1.0921 1.1088 1.0659 1.2393 1.1174 1.1251 9.8037 1.0742 1.0828 1.0417 1.0653 1.0722 1.0637 1.0619 1.0991 1.1057 1.1025 1.1031 1.1076 1.0908 1.0975 1.0752 1.0759
0.0080 0.0146 0.0325 0.0398 0.0573 0.0366 0.0936 0.1882 0.1779 0.2239 0.3308 0.3560 0.4312 0.5584 0.4982 0.6752 0.8980 0.9902 0.8821 0.8161 0.7971 0.8698 0.6296 1.2074 1.4449 1.1680 0.8913 1.3372 1.6176 1.4359 1.8509 1.8746 1.5404 2.2914 1.5779 2.1625 2.4672 1.9268 1.4972 2.3199 1.3414 1.9315 1.5908 1.6165 1.7541 1.5821 1.9998 1.7098 2.2294 1.8928 2.0126 1.9999 3.1967 1.6963 1.6574 1.7259 1.7555 1.7008 1.9815 1.8402 1.8548 20.5546 6.3477 6.4850 6.3046 6.5030 6.5582 6.5231 6.5922 6.9002 6.9711 6.9978 7.0022 7.0925 7.0283 7.2590 8.8623 8.8806
1.0135 0.8465 2.1178 1.3831 1.0558 0.7047 19.3075 3.9941 6.2758 8.5675 0.6686 1.8270 2.1128 0.8885 11.2565 21.0784 14.3515 10.5658 11.4424 34.5037 35.9958 95.1805 50.6627 5.3219 11.4819 29.0245 15.7965 1.3476 3.5803 8.9175 26.6980 25.3254 42.8028 60.3666 20.9245 60.7239 16.9028 14.8940 9.7538 21.6660 1.0623 0.5912 30.6456 24.9015 1.0609 4.8631 12.8164 22.7522 21.9880 19.8244 15.5911 15.8428 27.7922 3.2089 2.5055 1.5354 4.1656 2.4062 17.6580 9.7950 2.5543 215.5816 45.1516 27.9825 34.9900 21.3555 39.4095 51.8966 44.0693 46.6116 49.5304 26.9572 32.2692 41.5661 44.9354 25.2763 0.5849 0.4731
0.1670 0.3018 1.0692 0.5006 0.4259 0.0527 1.3018 1.7233 2.7635 0.5310 1.9481 1.2428 3.2052 4.3431 0.9510 4.8490 3.1746 3.2302 13.9385 2.9754 6.7527 0.3907 3.6185 9.1642 1.5543 2.3465 2.3667 9.1451 3.0428 3.0690 5.5645 6.7322 1.0649 4.7658 3.9326 4.6910 2.7098 5.2891 7.9354 8.6045 5.2465 9.6101 2.6105 0.9886 1.2198 10.6588 7.3989 2.7806 1.8510 2.1331 1.4467 2.2882 3.3467 13.3742 18.3783 13.1214 6.0949 11.3318 6.5375 1.8977 7.1710 23.9283 63.7997 40.0000 115.0735 31.2988 57.1833 147.8034 116.1093 71.1853 96.8803 76.1149 38.1740 80.2742 70.6059 58.6295 73.1639 150.7613
0.7486 0.7330 0.7495 0.6388 0.6247 0.1240 0.7384 0.3741 0.3158 0.1326 0.6143 0.7331 0.6082 0.1053 0.7397 0.2116 0.6864 0.3064 0.1883 0.6489 0.1359 0.6662 0.4554 0.7391 0.1787 0.5806 0.4435 0.3727 0.5532 0.5963 0.1984 0.5809 0.7444 0.4519 0.3250 0.5210 0.6809 0.5461 0.6707 0.7173 0.7489 0.7271 0.7395 0.7385 0.7112 0.7492 0.4337 0.7277 0.7145 0.7476 0.7485 0.7363 0.3796 0.7412 0.7496 0.7087 0.7008 0.7494 0.7449 0.7495 0.7454 0.2613 0.2535 0.6405 0.0397 0.2901 0.2477 0.0899 0.1091 0.7499 0.5917 0.6516 0.4822 0.6240 0.2277 0.4083 0.2597 0.3462
0.8562 0.8459 0.8568 0.7796 0.7690 0.2206 0.8495 0.5445 0.4800 0.2342 0.7610 0.8460 0.7564 0.1905 0.8504 0.3493 0.8140 0.4690 0.3170 0.7870 0.2392 0.7996 0.6258 0.8500 0.3033 0.7347 0.6145 0.5430 0.7123 0.7471 0.3311 0.7349 0.8534 0.6225 0.4905 0.6851 0.8102 0.7064 0.8029 0.8354 0.8564 0.8420 0.8503 0.8496 0.8313 0.8566 0.6050 0.8424 0.8335 0.8556 0.8561 0.8481 0.5503 0.8514 0.8569 0.8295 0.8241 0.8567 0.8538 0.8568 0.8541 0.4144 0.4044 0.7809 0.0764 0.4498 0.3971 0.1649 0.1968 0.8571 0.7435 0.7891 0.6507 0.7685 0.3710 0.5799 0.4124 0.5144
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 7 6 6 7 6 6 7 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 14.00307 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783
1055.59180 2613.26303 3401.82529
0.99995 -0.00997 -0.00101 0.00998 0.99984 0.01478 0.00086 -0.01479 0.99989
1
0.08205 0.03314 0.02546
1.70970 0.69061 0.53052
98.08 124.60 196.27 240.16 280.74 327.48 373.01 418.20 513.00 543.00 588.23 660.47 722.10 796.75 823.10 859.40 1026.92 1103.43 1170.27 1273.07 1281.72 1350.74 1373.24 1423.72 1435.70 1473.01 1479.50 1518.83 1564.01 1586.26 1665.21 1676.92 1746.29 1753.93 1796.76 1826.44 1839.47 1856.11 1898.07 1908.96 1923.27 1970.27 2013.10 2024.19 2057.73 2116.77 2136.91 2149.08 2167.41 2188.66 2221.12 2257.44 2301.99 2333.03 2349.31 2356.36 2358.52 2367.80 2370.22 2405.50 2406.74 2714.11 4556.45 4587.27 4611.37 4631.20 4635.83 4641.82 4670.29 4696.51 4706.60 4722.29 4722.61 4743.15 4758.03 4820.72 5381.51 5385.21
0.269264
0.279855
0.280799
0.232913
-529.686127
-529.675536
-529.674592
-529.722478
1.606104D-04
MUNgauss
RevisionA2.1
retrievium
02-Nov-2022
GDB_13 Smiles: CC1CCN1N1CCNCC1=N
RHF
6-31G(d)
(6D,10F)
C1
168.137497
|X|Y|Z|
38.346193 24.533883 12.275726
22.603650
10
|36.858105|
|12.537552|36.858105|
|7.299232|12.396946|36.858105|
|5.565043|9.099431|12.442774|36.858105|
|7.465861|12.863796|9.038830|12.934037|53.358707|
|5.492102|7.743988|5.713128|7.801070|18.153520|53.358707|
|5.646024|6.515426|4.507380|5.137304|10.868362|17.737508|36.858105|
|3.945419|4.408203|3.422832|3.900861|6.939297|10.534378|12.510073|36.858105|
|3.273960|3.674906|3.064362|3.646008|6.129581|8.990773|7.695230|13.148639|53.358707|
|3.264416|3.888175|3.391942|4.340776|6.937026|10.613304|6.729697|8.015074|17.902718|36.858105|
|4.047837|5.151620|4.483445|6.413330|10.958280|18.595892|7.928579|6.718864|10.357598|12.500194|36.858105|
|3.706644|4.634002|4.469612|6.760811|9.759248|11.170360|5.472289|4.683599|7.227655|7.741416|15.147133|53.358707|
|17.526395|8.874190|6.566340|4.693960|7.503394|5.909705|4.433314|3.355104|3.833059|2.807904|3.358313|4.251935|0.500000|
|17.567622|8.727576|5.370676|4.631782|8.777911|7.463336|6.518348|4.469430|4.834716|3.375805|4.028323|4.838078|0.301770|0.500000|
|17.571006|8.874444|6.721488|5.361364|9.470000|6.748511|4.951227|3.558414|4.206280|3.110168|3.902436|5.085347|0.300459|0.301656|0.500000|
|8.795352|17.502624|8.788263|7.270061|12.164714|10.157379|6.610133|4.710180|5.122906|3.933373|4.909424|5.742551|0.209756|0.209889|0.173083|0.500000|
|5.799768|8.490214|17.605287|8.484253|8.565125|6.391466|3.850914|3.083666|3.759306|3.043687|3.818404|5.139956|0.161841|0.125706|0.143987|0.216990|0.500000|
|7.019108|8.686838|17.584632|8.678449|9.704383|6.388791|3.916327|3.025492|3.757318|3.010403|3.905106|5.500332|0.180862|0.140831|0.207128|0.173788|0.299498|0.500000|
|4.609980|7.200267|8.721211|17.544145|12.176034|10.241587|4.900086|3.962210|5.074024|4.594474|6.469725|8.841247|0.112811|0.112018|0.118693|0.192620|0.214275|0.172924|0.500000|
|4.592006|6.320790|8.434223|17.690410|12.059968|8.438877|4.345912|3.451567|4.609495|4.093448|5.985208|10.031691|0.109750|0.108830|0.131549|0.144156|0.178084|0.211082|0.299527|0.500000|
|5.716995|5.841460|4.189654|4.668419|9.834705|12.321758|17.466158|8.806842|9.206194|5.767593|6.857706|7.128003|0.121807|0.189968|0.149470|0.150415|0.097808|0.106521|0.117696|0.115322|0.500000|
|6.764208|7.480367|4.745445|4.913914|9.934878|12.498694|17.640331|8.941687|7.662518|5.043568|5.771437|5.989056|0.148027|0.234473|0.149721|0.232008|0.114880|0.112968|0.130564|0.112097|0.302055|0.500000|
|3.689716|3.853720|3.017175|3.293710|5.733194|7.645960|8.882802|17.572532|12.485204|5.744930|4.979071|5.168071|0.088734|0.120193|0.093032|0.113462|0.076274|0.075797|0.091386|0.082233|0.216201|0.212899|0.500000|
|3.695867|4.265411|3.378479|3.811393|6.390600|9.407029|8.885310|17.552119|12.572652|7.167634|5.923731|5.801585|0.090014|0.113433|0.090730|0.134226|0.087064|0.081423|0.112412|0.092209|0.173545|0.219652|0.302472|0.500000|
|3.215597|3.480682|2.920747|3.437597|5.837884|7.939720|6.955929|9.418901|25.863204|9.428196|6.804840|7.016770|0.076370|0.097593|0.086480|0.095859|0.072364|0.074768|0.094494|0.090805|0.197808|0.142372|0.226924|0.182591|0.500000|
|2.843005|3.296671|2.993374|3.795125|5.772695|7.754662|5.032338|5.751811|12.497103|17.598836|8.917930|9.996853|0.068841|0.080922|0.077016|0.090891|0.075143|0.075626|0.110163|0.104249|0.130087|0.110531|0.128207|0.144719|0.229178|0.500000|
|3.074072|3.732570|3.317431|4.195016|6.312778|9.297241|5.792819|7.090805|12.561506|17.538369|8.959724|8.562426|0.075073|0.087451|0.079876|0.109208|0.085126|0.080415|0.130833|0.107701|0.131967|0.130958|0.144271|0.210923|0.182767|0.302455|0.500000|
|3.109227|3.731547|3.649613|5.098097|7.092703|8.190163|4.529417|4.220596|6.961934|7.655561|10.211865|25.841195|0.074569|0.084006|0.087255|0.096954|0.088819|0.093525|0.142121|0.156123|0.121939|0.103091|0.097182|0.107889|0.139822|0.240872|0.173552|0.500000|
529.496983
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771.254550
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2.000866
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