Version2.5
2022-04-09T09:08:36Z
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: C(C1CN2CC1C2)C1=NC=CN1
RHF
6-31G(d)
(6D,7F)
C(C1CN2CC1C2)C1=NC=CN1
C1[X(C9H13N3)]
69
C1
206
C(C1CN2CC1C2)C1=NC=CN1
c1cnc([nH]1)CC1CN2CC1C2
C1C2CN1CC2Cc3[nH]ccn3
InChIKey=MTEAXSVNOYYSKR-UHFFFAOYSA-N
InChI=1S/C9H13N3/c1-2-11-9(10-1)3-7-4-12-5-8(7)6-12/h1-2,7-8H,3-6H2,(H,10,11)
InChI=1/C9H13N3/c1-2-11-9(10-1)3-7-4-12-5-8(7)6-12/h1-2,7-8H,3-6H2,(H,10,11)/f/h10H
C(C1CN2CC1C2)C1=NC=CN1
C01[X(C9H13N3)]
69
C1
206
C(C1CN2CC1C2)C1=NC=CN1
C1CNC(N1)C[C@H]1C[N@]2C[C@@H]1C2
C1CNC(C[C@H]2CN3CC2C3)N1
InChIKey=IBDSSPZRIOAYJL-ZETCQYMHSA-N
InChI=1S/C9H17N3/c1-2-11-9(10-1)3-7-4-12-5-8(7)6-12/h7-11H,1-6H2/t7-/m0/s1
InChI=1/C9H17N3/c1-2-11-9(10-1)3-7-4-12-5-8(7)6-12/h7-11H,1-6H2/t7-/m0/s1
5.112697974752D+02
-2.603802384663D+03
704.8751987611
-511.6563049
1-A
2378.1738
44
162
206
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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|
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13.69266
-0.6897 -4.7809 -0.5310
4.8595
|XX|YY|ZZ|XY|XZ|YZ|
-70.1541 -71.7885 -72.2017 0.3606 7.7364 1.8522
|XX|YY|ZZ|XY|XZ|YZ|
1.2274 -0.4070 -0.8203 0.3606 7.7364 1.8522
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-30.3832 -18.9178 -1.9996 -19.3651 -26.1042 -9.8715 4.7113 -4.3781 -1.9672 4.5475
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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163.11095
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
32.6137 60.9147 91.0161 206.3358 262.7747 332.6654 378.4001 495.2410 520.5725 552.1230 595.6212 694.9797 721.9522 757.2317 823.5692 845.9819 894.8243 906.4758 934.3460 951.9644 982.7979 990.1805 995.4399 1005.3541 1064.4551 1074.2998 1078.8320 1106.2261 1136.9921 1146.0318 1165.9494 1179.1802 1212.7770 1218.6121 1242.1408 1265.4953 1302.8012 1330.8977 1346.2441 1368.9393 1386.5297 1405.8191 1409.3534 1412.4921 1446.1071 1478.5306 1488.4005 1525.4863 1550.1958 1622.3562 1629.9968 1660.5584 1660.8468 1674.2281 1698.0190 1775.4313 3194.7531 3202.8058 3235.1598 3250.0334 3259.2888 3278.6181 3288.6466 3295.4180 3304.3825 3310.1704 3442.5367 3473.0471 3914.3840
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0.0026 0.0085 0.0192 0.0866 0.1690 0.2762 0.1960 0.2650 0.3312 0.2598 0.3777 0.8278 1.0812 1.2910 0.6957 0.9385 1.4347 1.0619 1.5747 1.6866 1.1886 0.7793 1.2963 3.8150 1.2040 2.1476 1.7730 1.2341 1.9592 1.3817 1.3215 1.2317 1.2087 1.3920 1.7434 2.4870 1.6570 1.7617 1.7786 1.4693 1.5292 1.8227 1.6162 1.6506 1.8865 1.9133 1.8992 3.3180 2.1747 4.8588 1.7286 1.7805 1.7797 7.5294 1.9011 8.5340 6.4946 6.5133 6.5407 6.5962 6.6567 6.9064 6.9862 7.0760 7.1363 7.1584 7.6276 7.8678 9.7695
5.7687 1.6086 0.2707 1.8198 2.5634 6.6918 5.7821 10.5881 44.3970 51.7489 0.7593 9.5511 1.2529 3.1896 33.7788 19.5079 2.5716 4.1943 20.3713 14.0040 8.6652 5.3651 3.1807 3.5800 5.2503 11.4995 2.5590 4.7607 9.0044 5.7525 8.8378 38.8160 1.4601 1.5759 0.6670 11.0621 1.7913 5.1393 16.8393 1.7395 3.1675 3.0481 0.7639 0.5012 6.1009 12.9225 1.9811 1.7794 3.3618 45.2132 3.6321 0.7706 1.0437 9.2272 0.5538 57.1592 27.6389 37.6333 69.8228 40.7826 50.6889 39.4605 12.5943 29.8989 57.2404 44.6986 9.6096 7.4900 72.0038
3.5078 0.5723 1.8078 0.7158 2.6340 2.8474 0.2440 0.6065 1.5152 1.1191 0.1227 1.5293 1.1073 3.1759 1.1515 1.7775 6.3504 7.8050 7.1615 10.1159 1.8471 1.8943 3.3023 4.2012 6.9300 9.1638 2.9833 1.8680 11.9570 8.6695 2.7769 0.8567 6.0909 11.6586 16.0491 9.0450 3.3062 10.6677 10.4234 3.0726 1.4000 2.0874 8.0057 1.2303 2.8661 4.2983 1.5681 14.1464 5.2866 4.0028 9.8258 13.2104 8.8397 76.1679 4.7732 7.4421 53.2065 63.9125 54.0801 57.8646 93.2552 164.3941 56.1856 63.6033 118.1233 59.5907 83.3614 123.1018 52.9626
0.7483 0.7456 0.6931 0.4019 0.7191 0.1826 0.2958 0.5621 0.3048 0.7399 0.6671 0.7016 0.6810 0.3139 0.5491 0.1662 0.1958 0.7372 0.3334 0.1977 0.6169 0.7484 0.7108 0.6908 0.7416 0.1352 0.1724 0.6483 0.3098 0.5351 0.1529 0.7276 0.5031 0.5041 0.3873 0.4367 0.7493 0.5545 0.7494 0.7270 0.6660 0.7499 0.5158 0.6854 0.7444 0.6520 0.3553 0.3987 0.7080 0.4550 0.7136 0.7495 0.7468 0.2469 0.6871 0.5759 0.5898 0.1019 0.2769 0.4140 0.1136 0.1352 0.4730 0.2879 0.5827 0.7500 0.5708 0.1606 0.2786
0.8560 0.8542 0.8187 0.5734 0.8366 0.3089 0.4566 0.7197 0.4672 0.8505 0.8003 0.8246 0.8103 0.4778 0.7089 0.2851 0.3275 0.8487 0.5000 0.3301 0.7631 0.8561 0.8310 0.8171 0.8516 0.2382 0.2941 0.7866 0.4731 0.6971 0.2653 0.8424 0.6694 0.6703 0.5584 0.6080 0.8567 0.7134 0.8568 0.8419 0.7995 0.8571 0.6806 0.8133 0.8535 0.7893 0.5243 0.5701 0.8290 0.6254 0.8329 0.8568 0.8550 0.3960 0.8145 0.7309 0.7420 0.1849 0.4338 0.5856 0.2040 0.2382 0.6422 0.4470 0.7363 0.8571 0.7268 0.2768 0.4358
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
6 6 6 7 6 6 6 6 7 6 6 7 1 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 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
633.86530 3603.58918 3711.48694
0.99997 -0.00300 0.00666 0.00274 0.99924 0.03889 -0.00677 -0.03887 0.99922
1
0.13664 0.02404 0.02334
2.84720 0.50082 0.48626
46.92 87.64 130.95 296.87 378.07 478.63 544.43 712.54 748.99 794.38 856.97 999.92 1038.73 1089.49 1184.93 1217.18 1287.45 1304.22 1344.32 1369.66 1414.03 1424.65 1432.22 1446.48 1531.51 1545.68 1552.20 1591.61 1635.88 1648.88 1677.54 1696.58 1744.92 1753.31 1787.16 1820.77 1874.44 1914.86 1936.95 1969.60 1994.91 2022.66 2027.75 2032.26 2080.63 2127.28 2141.48 2194.83 2230.39 2334.21 2345.20 2389.17 2389.59 2408.84 2443.07 2554.45 4596.54 4608.12 4654.67 4676.07 4689.39 4717.20 4731.63 4741.37 4754.27 4762.60 4953.04 4996.94 5631.93
0.233619
0.242562
0.243506
0.197567
-511.422686
-511.413743
-511.412799
-511.458737
1.540768D-04
MUNgauss
RevisionA2.1
retrievium
09-Apr-2022
GDB_13 Smiles: C(C1CN2CC1C2)C1=NC=CN1
RHF
6-31G(d)
(6D,10F)
C1
163.110948
|X|Y|Z|
16.591765 14.833691 43.391319
22.021567
12
|36.858105|
|12.409420|36.858105|
|7.252465|12.170582|36.858105|
|5.333264|8.011554|12.902209|53.358707|
|6.052295|7.981106|8.355203|17.391027|36.858105|
|7.339701|12.394451|8.242511|12.563802|12.347911|36.858105|
|5.025251|8.080497|8.344494|17.370372|9.405282|12.366278|36.858105|
|12.704419|7.527112|5.995669|5.795038|4.343846|4.857180|3.923275|36.858105|
|7.663221|5.555065|5.345746|5.309065|3.898766|3.982587|3.410208|14.734619|53.358707|
|5.301232|4.289641|4.169433|4.329915|3.096411|3.225988|2.883637|8.949685|18.891271|36.858105|
|5.231000|4.328362|3.933754|4.125174|2.944193|3.230133|2.881938|8.667541|11.607116|14.134295|36.858105|
|7.591106|5.826830|4.705262|4.800887|3.493503|4.051583|3.441523|14.073895|11.870984|8.815511|13.858903|53.358707|
|17.508894|8.843641|5.378444|6.009933|5.162198|6.678247|4.509720|8.961221|7.964997|4.539631|4.770865|9.516800|0.500000|
|17.607878|8.778070|6.672678|7.260163|6.639870|6.721849|4.675127|9.119191|9.975463|4.883526|4.468533|7.790496|0.303031|0.500000|
|8.894346|17.520660|8.659533|8.454191|5.731018|8.805048|7.162492|6.899966|6.806705|4.189405|4.530550|8.558466|0.213991|0.173607|0.500000|
|5.681609|8.566230|17.601224|12.307097|5.865859|6.177566|7.166756|5.339191|6.640802|4.103199|3.964198|6.234236|0.125063|0.140359|0.222678|0.500000|
|7.104833|8.581948|17.611967|12.286616|7.242501|6.234114|5.869929|6.411342|8.714769|4.688776|4.119118|6.417464|0.141673|0.202831|0.177202|0.302006|0.500000|
|4.599712|5.627894|5.838310|12.188775|17.604011|8.610077|7.926255|3.502116|4.369624|2.638843|2.525329|3.989398|0.116252|0.139458|0.124883|0.127777|0.146313|0.500000|
|6.550995|7.142793|7.539047|11.868390|17.590401|8.332555|6.282135|4.706123|5.962143|3.348996|3.082400|4.920327|0.149352|0.231382|0.141656|0.147362|0.218067|0.299131|0.500000|
|6.459764|8.431136|5.683870|8.346073|8.187034|17.584563|8.199354|4.361526|4.830704|2.948636|3.014160|5.162223|0.189462|0.164349|0.199942|0.129583|0.130627|0.196338|0.178845|0.500000|
|4.612433|7.326271|7.549300|11.850805|6.286922|8.377069|17.560960|3.831447|4.507893|2.888881|2.955172|4.786161|0.116390|0.114162|0.214418|0.215172|0.147330|0.151799|0.133745|0.179726|0.500000|
|4.041768|5.660716|5.833040|12.174069|7.899792|8.588943|17.603815|3.242882|3.932067|2.487507|2.480461|3.940836|0.104731|0.108324|0.144013|0.145523|0.127774|0.231756|0.151560|0.195957|0.298363|0.500000|
|4.181836|3.544992|3.596212|3.874859|2.755903|2.794487|2.558457|6.062914|12.144065|17.804111|8.745302|8.077873|0.101682|0.112068|0.095702|0.099515|0.113642|0.066458|0.083031|0.071235|0.071104|0.062350|0.500000|
|4.141299|3.612194|3.317738|3.605509|2.559809|2.815642|2.568163|5.924317|7.891715|8.602469|17.829337|12.081755|0.109477|0.100083|0.107602|0.094818|0.094562|0.062163|0.073411|0.074125|0.074089|0.062330|0.193703|0.500000|
|6.809002|5.649355|4.330438|4.589885|3.358669|4.073675|3.452894|9.071829|8.270641|6.094314|8.983816|26.100810|0.196291|0.140620|0.183716|0.118340|0.114846|0.079350|0.093889|0.109476|0.099677|0.081115|0.127459|0.208428|0.500000|
511.269946
-2603.802805
947.377978
-71.376673
-1216.531555
704.875249
-511.656306
2.000756
4070FFFFFFFFFFF6
41A298D940000001
413B0CDEE8BA2E8D
4117428000000000
4064000000000000
41E195AB79FFFFFE