Version2.5
2022-04-09T21:45:11Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
22-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: C1C2CN1CC1=CN(C=C1)C=C2
RHF
6-31G(d)
(6D,7F)
C1C2CN1CC1=CN(C=C1)C=C2
C1[X(C10H12N2)]
66
C1
204
C1C2CN1CC1=CN(C=C1)C=C2
C1=Cn2ccc(c2)CN2CC1C2
C1C2CN1Cc3ccn(C=C2)c3
InChIKey=BGLRKFAMHCGNQS-UHFFFAOYSA-N
InChI=1S/C10H12N2/c1-3-11-4-2-10-7-12(8-10)6-9(1)5-11/h1-5,10H,6-8H2
InChI=1/C10H12N2/c1-3-11-4-2-10-7-12(8-10)6-9(1)5-11/h1-5,10H,6-8H2
C1C2CN1CC1=CN(C=C1)C=C2
C01[X(C10H12N2)]
66
C1
204
C1C2CN1CC1=CN(C=C1)C=C2
C1C[C@H]2C[N@@]1CC[C@@H]1C[N@@](C2)C1
C1C[N@]2CCC3CN(C[C@@H]1C2)C3
InChIKey=RBCQONFEMZBTIH-VIFPVBQESA-N
InChI=1S/C10H18N2/c1-3-11-4-2-10-7-12(8-10)6-9(1)5-11/h9-10H,1-8H2/t9-/m0/s1
InChI=1/C10H18N2/c1-3-11-4-2-10-7-12(8-10)6-9(1)5-11/h9-10H,1-8H2/t9-/m0/s1
4.940013811675D+02
-2.609365655635D+03
728.2963208234
-494.3316669
1-A
1517.3530
43
161
204
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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11.76828
0.9235 1.4914 -0.6264
1.8627
|XX|YY|ZZ|XY|XZ|YZ|
-76.9486 -69.6029 -68.7132 2.6829 -2.3231 2.6415
|XX|YY|ZZ|XY|XZ|YZ|
-5.1937 2.1520 3.0417 2.6829 -2.3231 2.6415
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
23.0894 12.3461 1.2738 -5.5314 11.0913 -7.0506 -3.7843 -2.7304 -7.0859 4.2670
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
161.2205 211.2007 281.4138 314.4021 338.0824 409.5914 433.4346 486.0120 516.0564 582.7304 601.1482 647.2932 738.2236 744.7429 779.3518 806.9929 845.5926 865.5525 888.0472 949.3571 969.4590 999.5494 1018.3266 1024.3129 1031.0576 1055.5118 1081.4299 1089.9551 1094.2625 1148.0650 1154.7200 1180.7665 1209.0522 1233.4481 1281.6714 1296.5627 1341.8069 1354.1789 1360.5763 1365.5324 1384.0411 1392.6785 1432.0761 1447.9092 1476.5267 1504.9916 1531.3833 1621.0638 1654.1943 1661.3313 1687.6598 1722.0466 1742.8891 1845.5285 3225.5437 3239.1631 3249.5429 3284.1469 3296.0159 3299.4448 3349.3132 3398.9993 3408.3840 3445.9625 3459.1019 3837.0369
2.8015 3.4166 3.7076 2.6576 4.5365 1.9236 3.2749 3.1485 4.0527 2.5966 2.6269 3.9650 4.2868 3.6832 3.5851 3.8636 1.4318 3.0012 1.6220 1.8540 1.6922 1.5385 2.2795 3.1593 2.1339 3.1221 1.7493 3.0132 1.7475 2.8094 2.7487 1.3594 1.1899 2.1827 1.8138 2.1032 2.7663 2.0458 1.5058 1.4029 1.5455 1.2472 1.3015 1.4251 1.3009 1.5043 2.3533 1.0982 1.5659 1.7290 1.1274 2.8228 4.9706 1.3145 1.0649 1.0594 1.0615 1.1010 1.1087 1.1104 1.0890 1.0962 1.0920 1.1028 1.0963 1.0707
0.0429 0.0898 0.1730 0.1548 0.3055 0.1901 0.3625 0.4382 0.6359 0.5195 0.5593 0.9788 1.3764 1.2036 1.2830 1.4825 0.6032 1.3247 0.7537 0.9845 0.9370 0.9056 1.3927 1.9530 1.3366 2.0494 1.2054 2.1091 1.2329 2.1817 2.1594 1.1167 1.0249 1.9565 1.7555 2.0832 2.9344 2.2104 1.6423 1.5413 1.7442 1.4252 1.5727 1.7603 1.6709 2.0075 3.2516 1.7004 2.5246 2.8116 1.8919 4.9319 8.8961 2.6379 6.5279 6.5488 6.6040 6.9966 7.0963 7.1220 7.1975 7.4616 7.4746 7.7155 7.7286 9.2876
1.2400 0.5564 1.9751 1.2091 1.5164 1.6933 6.6181 0.6151 13.0641 3.2821 2.0490 1.9414 20.3447 34.3862 70.7525 9.7113 28.1541 12.5577 34.7118 11.6208 8.2820 24.4126 16.6569 2.0949 6.9001 17.1178 6.2511 27.5080 6.9018 71.5117 21.8475 3.7787 1.7361 18.6776 1.5146 6.1978 18.2335 12.2510 12.7376 3.9488 6.7666 1.0449 0.6088 3.8214 8.0748 5.9540 2.6525 0.7293 20.6244 23.1919 1.6828 7.2455 3.4881 4.9882 69.6929 88.0403 69.7954 24.3036 22.0924 47.8952 17.5816 43.6965 6.3858 9.5246 4.3431 28.8031
0.6081 6.1482 1.4592 4.0151 3.3862 2.1003 4.2672 1.4389 0.9501 1.8877 2.2763 11.8576 2.7644 3.8926 1.7346 7.2189 1.4111 2.7783 5.5650 4.6355 2.0283 2.1749 8.8199 4.9878 5.4046 1.6129 2.0861 4.1106 0.5802 5.8775 8.7513 4.5133 1.5283 2.3312 12.4317 10.4899 2.0563 6.1697 8.3842 4.3105 5.0962 1.1421 1.7475 2.3824 3.3583 2.2333 16.9408 17.2295 21.2497 16.2370 6.9619 25.9076 3.1747 6.8772 76.7533 138.6929 151.3076 35.4507 80.6658 64.1303 126.2636 182.2746 71.3174 94.2994 61.7712 40.2197
0.7410 0.6948 0.7413 0.6883 0.7080 0.7431 0.5673 0.6239 0.6471 0.5834 0.2016 0.1179 0.5040 0.1667 0.3725 0.4265 0.6810 0.7136 0.6381 0.6527 0.4879 0.6818 0.0652 0.4127 0.2398 0.4687 0.0712 0.4087 0.7477 0.7340 0.7352 0.6247 0.6586 0.2675 0.6349 0.6328 0.6594 0.6994 0.7282 0.7456 0.4018 0.5386 0.7340 0.4794 0.6217 0.7371 0.2305 0.6155 0.3495 0.1162 0.7399 0.1811 0.6860 0.1418 0.3650 0.3113 0.0230 0.6335 0.7453 0.7496 0.4181 0.2530 0.5539 0.2032 0.2268 0.2398
0.8512 0.8199 0.8514 0.8153 0.8290 0.8526 0.7239 0.7684 0.7857 0.7369 0.3356 0.2110 0.6702 0.2857 0.5428 0.5980 0.8102 0.8328 0.7791 0.7899 0.6558 0.8108 0.1225 0.5843 0.3868 0.6382 0.1330 0.5803 0.8557 0.8466 0.8474 0.7690 0.7942 0.4221 0.7767 0.7751 0.7947 0.8231 0.8428 0.8543 0.5733 0.7001 0.8466 0.6481 0.7667 0.8487 0.3746 0.7620 0.5180 0.2083 0.8505 0.3067 0.8137 0.2484 0.5348 0.4748 0.0450 0.7756 0.8541 0.8569 0.5897 0.4039 0.7130 0.3378 0.3698 0.3868
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
6 6 6 7 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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
1157.93022 1543.07228 2079.10968
0.99945 0.03155 -0.01057 -0.03131 0.99927 0.02186 0.01125 -0.02151 0.99971
1
0.07480 0.05613 0.04166
1.55859 1.16958 0.86804
231.96 303.87 404.89 452.35 486.43 589.31 623.62 699.26 742.49 838.42 864.92 931.31 1062.14 1071.52 1121.31 1161.08 1216.62 1245.34 1277.70 1365.91 1394.84 1438.13 1465.14 1473.76 1483.46 1518.65 1555.94 1568.20 1574.40 1651.81 1661.38 1698.86 1739.56 1774.66 1844.04 1865.46 1930.56 1948.36 1957.57 1964.70 1991.33 2003.75 2060.44 2083.22 2124.39 2165.35 2203.32 2332.35 2380.02 2390.29 2428.17 2477.64 2507.63 2655.30 4640.84 4660.43 4675.37 4725.15 4742.23 4747.17 4818.91 4890.40 4903.90 4957.97 4976.88 5520.64
0.222093
0.229882
0.230826
0.189663
-494.109574
-494.101785
-494.100841
-494.142004
1.380614D-04
MUNgauss
RevisionA2.1
retrievium
09-Apr-2022
GDB_13 Smiles: C1C2CN1CC1=CN(C=C1)C=C2
RHF
6-31G(d)
(6D,10F)
C1
160.100048
|X|Y|Z|
27.195305 23.073105 15.665056
21.421209
12
|36.858105|
|12.214501|36.858105|
|9.237560|12.428938|36.858105|
|12.647614|9.096213|12.845782|53.358707|
|7.307367|6.570502|7.670520|17.166711|36.858105|
|6.102996|6.719083|6.331626|10.016160|12.359444|36.858105|
|5.289502|7.096204|6.509443|8.155666|7.486010|14.069180|36.858105|
|4.883949|6.776193|5.213030|6.479546|5.274783|8.363230|13.590330|53.358707|
|5.031001|5.974843|4.502958|6.292842|5.279247|8.408461|8.584783|18.507275|36.858105|
|5.665541|5.888087|4.810296|7.572887|7.269429|13.073527|8.563860|11.524009|14.195852|36.858105|
|5.005234|7.896737|5.455760|6.139420|4.379617|5.668392|7.830217|17.526101|7.868407|5.652220|36.858105|
|6.470938|12.590572|6.982919|7.236845|4.572149|5.251103|6.394888|10.440140|6.055868|5.049846|14.229503|36.858105|
|17.601211|8.416917|6.277908|11.733568|6.741223|6.081768|4.957843|6.543506|5.505485|6.498881|4.688318|5.579497|0.500000|
|17.576409|8.381770|7.562439|12.257165|5.498203|4.563860|4.134175|5.303059|3.958444|4.303052|4.152096|5.418310|0.298488|0.500000|
|10.143062|18.439340|9.536060|12.167081|8.107076|10.061573|10.183356|12.651430|8.331631|8.516663|8.658927|10.007576|0.241089|0.184163|0.500000|
|7.647583|8.623205|17.548445|12.287212|5.641670|4.670137|4.781222|5.597290|3.648816|3.822872|4.497442|5.867561|0.148328|0.213965|0.179614|0.500000|
|6.234635|8.386505|17.601760|11.863977|7.229940|6.400858|7.298966|7.269802|4.332550|4.567288|5.355731|6.127485|0.134692|0.147172|0.216206|0.300931|0.500000|
|6.456809|5.215853|5.625759|12.372220|17.600696|8.807492|5.585485|5.983079|4.758295|6.827085|3.696225|3.838227|0.185652|0.142354|0.171443|0.126987|0.143983|0.500000|
|5.520353|5.315415|6.944959|12.533238|17.600946|8.707672|6.562051|6.187555|4.308694|5.451792|3.855719|3.972427|0.137963|0.126693|0.168340|0.150219|0.208035|0.303462|0.500000|
|4.745724|6.508916|6.912816|7.664470|6.478241|8.709460|17.826765|12.225513|5.917724|5.817018|7.013678|6.062842|0.117805|0.107995|0.218060|0.142913|0.253807|0.134002|0.178380|0.500000|
|4.308431|4.934358|3.742132|5.183779|4.137955|5.739949|5.892332|12.096650|17.794620|8.698069|6.854454|5.371173|0.133625|0.098631|0.170438|0.088001|0.099162|0.107918|0.096829|0.126688|0.500000|
|5.145444|4.804759|4.074408|6.731929|6.301761|8.426548|5.842789|7.891087|8.841378|17.758550|4.397851|4.119357|0.176070|0.112947|0.173239|0.093873|0.105804|0.189830|0.134244|0.123354|0.198803|0.500000|
|3.942597|5.564104|4.267476|4.905438|3.537616|4.427482|5.840564|12.025403|6.196036|4.522228|17.744128|9.005881|0.104597|0.095265|0.161706|0.103213|0.119213|0.085477|0.089262|0.154215|0.167582|0.102705|0.500000|
|5.292972|8.234224|5.661374|5.945106|3.709790|4.055987|4.757045|7.520946|4.632430|3.956518|9.150778|17.682250|0.128206|0.135493|0.180629|0.147701|0.140211|0.089281|0.092470|0.131245|0.121621|0.094085|0.218105|0.500000|
494.001383
-2609.365726
962.241734
-69.505429
-1222.628038
728.296373
-494.331665
2.000669
4061FFFFFFFFFFF3
41A3DAF85FFFFFF9
413D8D59DC477113
41135A4000000001
404E000000000000
41DE0136B2FFFFFF