Version2.5
2023-01-07T14:55:44Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
30-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1(N)CNC2C3CNC1CC23
RHF
6-31G(d)
(6D,7F)
CC1(N)CNC2C3CNC1CC23
C1[X(C9H17N3)]
81
C1
214
CC1(N)CNC2C3CNC1CC23
CC1(N)CNC2C3CC1NCC23
CC1(N)CNC2C3CNC1CC23
InChIKey=JWQCMUCTVYCYEA-UHFFFAOYSA-N
InChI=1S/C9H17N3/c1-9(10)4-12-8-5-2-7(9)11-3-6(5)8/h5-8,11-12H,2-4,10H2,1H3
InChI=1/C9H17N3/c1-9(10)4-12-8-5-2-7(9)11-3-6(5)8/h5-8,11-12H,2-4,10H2,1H3
CC1(N)CNC2C3CNC1CC23
C01[X(C9H17N3)]
81
C1
214
CC1(N)CNC2C3CNC1CC23
C[C@@]1(N)CN[C@@H]2[C@@H]3C[C@H]1NC[C@H]23
C[C@@]1(N)CN[C@H]2[C@H]3CN[C@@H]1C[C@@H]23
InChIKey=JWQCMUCTVYCYEA-ANZWQOBJSA-N
InChI=1S/C9H17N3/c1-9(10)4-12-8-5-2-7(9)11-3-6(5)8/h5-8,11-12H,2-4,10H2,1H3/t5-,6+,7-,8-,9-/m1/s1
InChI=1/C9H17N3/c1-9(10)4-12-8-5-2-7(9)11-3-6(5)8/h5-8,11-12H,2-4,10H2,1H3/t5-,6+,7-,8-,9-/m1/s1
5.135550558891D+02
-2.821518074753D+03
810.6904566585
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1-A
1725.7196
46
168
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14.60804
-1.3527 2.2890 0.8971
2.8061
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|XX|YY|ZZ|XY|XZ|YZ|
-1.1292 2.3387 -1.2095 5.3615 -0.7283 -2.5818
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167.14225
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 79 80 81
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
114.2245 194.7462 250.5907 264.5817 286.6591 308.9727 313.2579 362.3706 373.2545 406.5533 463.2311 469.9939 509.7009 532.4371 542.7977 622.1249 676.4300 700.7136 794.0954 803.2672 817.9964 853.5002 877.2499 940.6461 961.7740 984.9753 996.2521 1027.3282 1050.9277 1073.8227 1089.3125 1124.0321 1143.6564 1173.0593 1178.6649 1191.2311 1231.1215 1249.6423 1253.4426 1290.6028 1310.8821 1333.6667 1370.3242 1385.3425 1405.5690 1415.5558 1445.5774 1489.6546 1500.0187 1506.8567 1524.3759 1531.1810 1549.3670 1560.7581 1573.8669 1604.7839 1631.0594 1637.9369 1643.0308 1648.0019 1652.9778 1667.8329 1672.4934 1837.9558 3159.1303 3188.4881 3192.8941 3219.7118 3228.0513 3230.1440 3259.1591 3268.6773 3282.8412 3290.5820 3303.9906 3322.5055 3329.6701 3713.4063 3773.8018 3794.7672 3829.9178
3.1811 2.5154 1.3861 2.1393 1.4620 2.0009 1.6555 2.7499 2.5179 2.6907 2.9345 2.1444 2.5619 3.5216 2.9144 3.2939 3.5992 2.1617 1.9383 1.9921 2.7960 2.0837 2.6558 2.3823 3.2009 1.7250 1.7253 2.4156 1.9305 1.8342 1.5526 1.6976 1.6812 1.5931 1.9413 1.8214 1.9362 1.9597 1.3461 2.5379 2.5261 1.6870 1.5357 1.3069 1.6659 1.2614 1.4360 1.5173 1.5483 1.4563 1.4345 1.5446 1.4197 1.3822 1.4021 1.9175 1.0977 1.1247 1.0703 1.1500 1.0910 1.3095 1.2028 1.0969 1.0700 1.0664 1.0565 1.0962 1.0954 1.0654 1.0875 1.1024 1.0842 1.0892 1.0892 1.0926 1.1017 1.0505 1.0757 1.0930 1.0767
0.0245 0.0562 0.0513 0.0882 0.0708 0.1125 0.0957 0.2128 0.2067 0.2620 0.3710 0.2791 0.3921 0.5882 0.5059 0.7511 0.9703 0.6254 0.7202 0.7573 1.1023 0.8943 1.2042 1.2419 1.7445 0.9860 1.0089 1.5021 1.2562 1.2461 1.0855 1.2637 1.2956 1.2916 1.5890 1.5228 1.7291 1.8031 1.2461 2.4906 2.5576 1.7679 1.6990 1.4777 1.9391 1.4892 1.7680 1.9838 2.0525 1.9483 1.9640 2.1337 2.0080 1.9838 2.0463 2.9096 1.7206 1.7777 1.7023 1.8402 1.7564 2.1461 1.9824 2.1831 6.2918 6.3874 6.3458 6.6953 6.7253 6.5493 6.8061 6.9393 6.8842 6.9486 7.0052 7.1061 7.1962 8.5347 9.0261 9.2733 9.3049
1.9543 0.7834 26.5636 1.3941 2.2520 14.8951 24.4099 3.3125 1.9998 3.0451 26.6092 6.7421 2.9052 3.7776 8.7046 46.5264 4.6121 17.3664 14.5373 20.4418 43.2663 27.2533 15.2036 36.5681 0.7185 95.1006 28.2063 10.7544 14.9235 12.1161 3.1392 11.3134 17.1732 8.3156 19.0743 5.9610 1.0640 7.5900 13.9127 48.9793 5.6088 0.8117 7.3947 8.4779 6.5680 8.9183 2.0836 2.4230 3.2729 13.5823 6.0833 5.7063 13.3550 9.2791 12.1434 13.7111 1.4631 3.8909 2.3317 5.3272 2.2418 2.7145 2.8473 45.9341 55.3696 65.1803 36.5702 99.1191 52.9607 59.8785 32.4740 30.8022 30.1305 28.6552 31.1331 80.0103 20.6165 0.6123 0.2875 0.2253 6.5186
0.1322 0.1886 1.0102 0.7190 0.2272 0.4147 0.8805 0.7723 0.8418 1.2684 0.7559 0.5350 0.9485 2.7392 2.4338 1.4162 5.4984 10.2410 7.8076 1.5116 9.3063 8.5180 4.5263 8.2126 0.6100 2.5865 3.0958 2.0262 8.7788 5.3813 3.3224 2.9175 2.9807 4.6945 6.0662 4.2921 7.9508 6.1640 2.1874 1.5791 3.5041 7.4070 3.3480 7.7917 5.2690 1.0628 1.5997 1.0803 1.7995 3.5058 2.0335 6.4159 0.9941 4.6058 1.9013 6.4777 19.1483 3.3995 9.9921 1.0808 19.1104 4.9007 1.6079 5.5479 36.0858 85.4263 94.8884 56.7230 97.8334 118.3169 83.1552 49.7170 66.8487 68.8018 85.1765 219.9848 38.2401 88.0482 82.7012 56.9829 102.2546
0.5980 0.7098 0.7155 0.7471 0.7014 0.3461 0.7074 0.2804 0.6069 0.5387 0.6400 0.7436 0.5882 0.4356 0.6429 0.7454 0.1516 0.0339 0.7400 0.7307 0.1463 0.4295 0.0587 0.1134 0.4014 0.7497 0.7020 0.6072 0.7500 0.6933 0.6375 0.7499 0.7343 0.7472 0.6239 0.6562 0.6472 0.7304 0.6493 0.6433 0.7477 0.7402 0.3611 0.7259 0.5852 0.5928 0.6434 0.6477 0.3868 0.7465 0.7478 0.7468 0.7052 0.7495 0.7319 0.3635 0.7307 0.7492 0.7497 0.7214 0.7140 0.2908 0.6940 0.6799 0.2048 0.2364 0.1181 0.4333 0.5735 0.2030 0.2137 0.6645 0.4296 0.6243 0.6647 0.1214 0.7467 0.1247 0.2938 0.7312 0.2840
0.7484 0.8303 0.8342 0.8553 0.8245 0.5142 0.8286 0.4380 0.7554 0.7002 0.7805 0.8529 0.7407 0.6068 0.7827 0.8541 0.2632 0.0655 0.8506 0.8444 0.2553 0.6010 0.1109 0.2036 0.5729 0.8570 0.8249 0.7556 0.8571 0.8189 0.7787 0.8571 0.8468 0.8553 0.7684 0.7924 0.7858 0.8442 0.7873 0.7829 0.8557 0.8507 0.5306 0.8412 0.7383 0.7444 0.7830 0.7862 0.5578 0.8548 0.8557 0.8551 0.8271 0.8568 0.8452 0.5332 0.8444 0.8567 0.8570 0.8381 0.8331 0.4506 0.8193 0.8095 0.3400 0.3824 0.2113 0.6046 0.7290 0.3375 0.3522 0.7984 0.6010 0.7687 0.7986 0.2165 0.8550 0.2217 0.4542 0.8448 0.4424
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 29
6 6 7 6 7 6 6 6 7 6 6 6 1 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 14.00307 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 1.00783
1202.84831 1964.06277 2108.15658
0.99985 0.01380 -0.01066 -0.01343 0.99936 0.03329 0.01112 -0.03314 0.99939
1
0.07201 0.04410 0.04109
1.50039 0.91888 0.85608
164.34 280.20 360.54 380.67 412.44 444.54 450.71 521.37 537.03 584.94 666.49 676.22 733.35 766.06 780.96 895.10 973.23 1008.17 1142.53 1155.72 1176.91 1228.00 1262.17 1353.38 1383.78 1417.16 1433.38 1478.10 1512.05 1544.99 1567.28 1617.23 1645.47 1687.77 1695.84 1713.92 1771.31 1797.96 1803.42 1856.89 1886.07 1918.85 1971.59 1993.20 2022.30 2036.67 2079.86 2143.28 2158.19 2168.03 2193.24 2203.03 2229.19 2245.58 2264.44 2308.93 2346.73 2356.63 2363.95 2371.11 2378.27 2399.64 2406.35 2644.41 4545.28 4587.52 4593.86 4632.45 4644.45 4647.46 4689.20 4702.90 4723.28 4734.41 4753.71 4780.34 4790.65 5342.76 5429.66 5459.82 5510.40
0.284284
0.293981
0.294925
0.250301
-513.698497
-513.688800
-513.687856
-513.732480
1.496696D-04
MUNgauss
RevisionA2.1
retrievium
07-Jan-2023
GDB_13 Smiles: CC1(N)CNC2C3CNC1CC23
RHF
6-31G(d)
(6D,10F)
C1
167.142248
|X|Y|Z|
21.309153 19.601128 29.789654
23.172394
10
|36.858105|
|12.467009|36.858105|
|7.912538|12.957906|53.358707|
|7.551644|12.331358|10.530472|36.858105|
|6.126724|7.634045|6.907968|13.183133|53.358707|
|4.573419|5.785936|5.783352|7.694310|18.053063|36.858105|
|4.324852|5.129543|5.205853|5.469460|10.287454|12.674003|36.858105|
|5.338863|5.708218|5.528457|5.259745|9.086730|7.412789|12.487852|36.858105|
|6.721200|7.442929|7.029339|5.541500|7.923282|5.810623|7.496607|13.032709|53.358707|
|7.498552|12.216824|10.706836|7.357213|8.695495|6.114370|6.460367|7.535464|17.730982|36.858105|
|4.889696|7.366875|8.129609|6.549093|8.263356|7.134703|7.310246|6.390454|10.486503|12.392662|36.858105|
|4.266621|5.743213|6.074051|6.313519|10.060359|12.699445|12.670013|7.322125|8.942798|7.481039|12.572196|36.858105|
|17.601881|8.820156|9.648860|5.491908|6.401871|3.858920|3.876388|4.928813|9.134279|7.038130|4.519819|3.811651|0.500000|
|17.634979|8.782997|7.706569|6.947677|9.274565|4.951232|4.791675|6.306488|9.646592|6.627573|4.594234|4.347373|0.301396|0.500000|
|17.501960|8.836995|9.972659|6.829945|7.277626|3.960269|3.606385|4.178945|6.622914|5.473337|4.036244|3.619195|0.300936|0.301017|0.500000|
|7.344733|9.310175|25.850127|7.160222|6.408211|3.817742|3.361104|3.539624|5.780486|5.741733|4.673254|3.806933|0.176848|0.148125|0.225322|0.500000|
|5.764571|9.259593|25.851162|7.173820|6.554397|4.277216|3.784383|3.799182|6.351651|7.175639|6.536256|4.702921|0.146089|0.126947|0.149942|0.329333|0.500000|
|5.532446|8.796914|10.019787|17.469938|12.294895|7.184528|5.027723|4.487153|6.441647|6.497839|6.946113|6.559340|0.123532|0.139638|0.144218|0.187616|0.224747|0.500000|
|7.257541|8.893527|9.387677|17.538269|12.584759|5.715134|4.308658|4.279941|6.060797|5.443670|4.795861|4.678352|0.144772|0.184341|0.215793|0.207516|0.171009|0.303506|0.500000|
|5.163127|5.779512|5.803052|9.321347|26.031686|9.446267|5.939355|5.294542|6.206379|4.810008|4.653155|5.623339|0.112456|0.161972|0.134791|0.115519|0.112939|0.200786|0.240291|0.500000|
|3.716493|4.476820|4.836638|5.962022|12.222540|17.660698|8.624826|5.481598|5.989545|4.575998|5.405687|8.733935|0.088821|0.111004|0.093376|0.091484|0.101035|0.166181|0.135917|0.235008|0.500000|
|3.508940|3.975793|4.287612|4.247017|7.636342|8.574880|17.674720|8.600258|7.618026|4.808143|5.489489|8.580301|0.089539|0.107740|0.083922|0.078526|0.087366|0.111920|0.098211|0.135543|0.212364|0.500000|
|4.304518|4.401769|4.608925|4.048529|6.662637|5.505064|8.901038|17.569722|12.623639|5.679034|5.085804|5.688196|0.116387|0.138393|0.097235|0.083249|0.088870|0.099709|0.095827|0.115943|0.124886|0.223545|0.500000|
|5.876998|5.661325|5.386102|5.468961|10.098072|7.003960|8.934593|17.599505|12.453631|6.266902|5.132892|5.837734|0.143723|0.217582|0.128785|0.099124|0.100278|0.122933|0.129090|0.170417|0.149079|0.190886|0.304201|0.500000|
|5.193482|5.678498|6.081214|4.405783|6.190159|4.788821|6.357862|9.436942|25.945118|9.540020|6.970748|5.783910|0.153385|0.146988|0.111369|0.102872|0.115855|0.110589|0.101627|0.103542|0.106204|0.144091|0.245836|0.186381|0.500000|
|6.611139|9.093753|11.027041|5.586465|6.455703|4.561561|4.859182|5.655540|12.799022|17.603787|8.927865|5.539328|0.197912|0.153621|0.140765|0.159524|0.204119|0.144856|0.125862|0.106311|0.101630|0.108570|0.131788|0.135052|0.245321|0.500000|
|4.077126|5.480426|6.612607|4.779454|6.251867|5.437311|6.228068|5.662647|9.364973|8.902773|17.504878|9.005511|0.110491|0.107471|0.095070|0.108475|0.146901|0.139342|0.104970|0.103652|0.123401|0.142413|0.136977|0.123648|0.201879|0.225982|0.500000|
|4.513094|6.972178|8.952560|6.630310|7.495589|6.062389|5.469105|4.786596|7.582890|8.719414|17.526607|8.859465|0.114915|0.113677|0.108891|0.142845|0.229120|0.226017|0.137717|0.122227|0.137826|0.122271|0.110066|0.115271|0.142290|0.206747|0.304690|0.500000|
|3.453308|4.439234|5.100485|4.921238|7.551902|8.767212|8.666517|5.433298|6.694191|5.447722|8.743145|17.669710|0.087576|0.097036|0.084252|0.091029|0.112630|0.150098|0.108198|0.128890|0.221943|0.213886|0.129587|0.125688|0.128765|0.123964|0.216241|0.208654|0.500000|
513.555187
-2821.518078
1056.183345
-72.893750
-1324.673297
810.690515
-513.982782
2.000833
4063800000000000
41909373C7FFFFFF
41270FEEFFFFFFFF
410C673000000002
C014000000000000
418C59DE30000002