Version2.5
2022-11-23T18:57:06Z
10.1021/ja902302h
Gaussian16
RevisionB.01
DOC1ROB
10-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1=CC(N)CNCC(=C)C1N
RHF
6-31G(d)
(6D,7F)
CC1=CC(N)CNCC(=C)C1N
C1[X(C9H17N3)]
81
C1
214
CC1=CC(N)CNCC(=C)C1N
CC1=CC(N)CNCC(=C)C1N
CC1=CC(N)CNCC(=C)C1N
InChIKey=AAPWFMVKEOPMLB-UHFFFAOYSA-N
InChI=1S/C9H17N3/c1-6-3-8(10)5-12-4-7(2)9(6)11/h3,8-9,12H,2,4-5,10-11H2,1H3
InChI=1/C9H17N3/c1-6-3-8(10)5-12-4-7(2)9(6)11/h3,8-9,12H,2,4-5,10-11H2,1H3
CC1=CC(N)CNCC(=C)C1N
C01[X(C9H17N3)]
81
C1
214
CC1=CC(N)CNCC(=C)C1N
N[C@H]1CNC[C@H]([C@H]([C@@H](C1)C)N)C
C[C@@H]1CNC[C@H](N)C[C@@H](C)[C@@H]1N
InChIKey=NQFUAYFXAWKTTA-BGZDPUMWSA-N
InChI=1S/C9H21N3/c1-6-3-8(10)5-12-4-7(2)9(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChI=1/C9H21N3/c1-6-3-8(10)5-12-4-7(2)9(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7-,8-,9+/m1/s1
5.135123709455D+02
-2.726476261519D+03
763.3056639031
-513.9806334
1-A
2054.3561
46
168
214
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.54610 -15.53429 -15.52885 -11.25462 -11.25450 -11.24581 -11.24095 -11.23175 -11.22356 -11.21316 -11.20524 -11.20017 -1.22494 -1.18438 -1.17797 -1.06809 -1.05735 -0.97661 -0.92953 -0.89963 -0.87812 -0.79715 -0.74866 -0.71263 -0.67745 -0.67271 -0.65120 -0.63616 -0.61791 -0.60959 -0.58723 -0.56892 -0.55938 -0.55162 -0.53650 -0.52730 -0.51412 -0.50283 -0.49617 -0.47548 -0.46558 -0.39202 -0.38784 -0.36439 -0.34593 -0.32999
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.17346 0.18699 0.22096 0.23996 0.25610 0.26597 0.27541 0.29075 0.29324 0.31215 0.31665 0.32467 0.33686 0.34217 0.34875 0.35423 0.36194 0.37195 0.39003 0.40650 0.42869 0.44666 0.45790 0.46082 0.48092 0.49189 0.50728 0.53560 0.54226 0.56802 0.64665 0.73202 0.74563 0.75656 0.77193 0.77375 0.78705 0.79893 0.80631 0.81908 0.84647 0.86741 0.87262 0.89110 0.90674 0.92023 0.94084 0.95684 0.99160 0.99493 0.99992 1.01266 1.02835 1.04667 1.04924 1.05753 1.09408 1.10656 1.11424 1.12983 1.13129 1.14316 1.15093 1.15518 1.16750 1.18708 1.19575 1.20598 1.21771 1.22440 1.23245 1.23286 1.24627 1.25180 1.26138 1.26237 1.27519 1.27587 1.29867 1.32992 1.35876 1.37835 1.41341 1.43829 1.47001 1.49742 1.51765 1.58094 1.62329 1.64876 1.66090 1.68321 1.69937 1.73353 1.75845 1.81054 1.82841 1.84726 1.91763 1.93368 1.96195 1.98377 2.02375 2.04841 2.08526 2.11825 2.13875 2.14892 2.18621 2.19496 2.22598 2.23457 2.25450 2.27231 2.29736 2.32182 2.33288 2.36514 2.39658 2.41092 2.41580 2.43668 2.47338 2.48149 2.51738 2.52197 2.52745 2.55655 2.60040 2.62013 2.62715 2.64260 2.68895 2.70584 2.71881 2.75662 2.75853 2.78108 2.82598 2.84959 2.85627 2.88006 2.91013 2.91367 2.93228 2.99571 3.05154 3.07305 3.09431 3.12963 3.17025 3.25546 3.29288 3.32467 3.39361 3.50899 4.23622 4.26916 4.42015 4.60835 4.63133 4.68538 4.74881 4.79790 4.94554 4.95063 5.08652 5.11824
13.69946
-0.1602 -1.1675 -0.2756
1.2103
|XX|YY|ZZ|XY|XZ|YZ|
-80.0604 -69.4345 -71.6014 -6.4828 3.6149 4.3162
|XX|YY|ZZ|XY|XZ|YZ|
-6.3617 4.2643 2.0973 -6.4828 3.6149 4.3162
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
14.3389 -5.3596 -7.4583 -12.6782 5.5913 -3.5532 -5.5415 -8.6731 -5.8971 2.1987
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1377.5113 -999.4343 -431.7750 -86.1304 31.7569 -18.3531 13.6253 -3.7773 25.8193 -354.5633 -272.9343 -230.7956 30.1203 -8.5771 -10.7910
0
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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|
77.8942 133.0105 139.3597 148.3817 201.1712 229.3195 289.3971 301.0497 313.4380 325.6541 349.1080 370.1607 409.0522 416.2842 484.6581 504.2706 549.0822 575.0830 613.1739 645.3167 693.0372 792.6091 823.2359 903.6062 922.7377 945.3243 988.0027 989.0425 1004.8049 1052.3780 1057.6159 1073.9691 1082.9733 1141.4155 1154.2730 1170.0461 1180.1441 1204.4063 1214.5684 1264.1661 1296.6277 1314.4449 1325.6409 1381.5578 1417.2849 1437.6407 1461.7951 1480.5516 1501.0307 1515.4512 1544.2561 1547.6659 1566.4537 1577.1701 1609.9748 1624.1370 1635.2374 1646.0934 1654.7840 1661.1413 1828.7668 1838.0537 1870.7679 1893.4816 3155.2259 3163.5288 3193.3879 3205.3885 3219.8377 3224.8448 3259.7743 3284.9343 3295.5740 3304.0394 3323.7194 3396.0518 3714.4950 3728.3396 3777.1179 3801.3917 3823.0423
3.1277 3.1417 2.3522 1.4939 2.1802 3.4406 2.6532 3.0976 1.1797 2.9530 2.9982 2.2040 1.3596 2.1537 2.4959 2.7014 2.7550 2.6365 3.5449 3.3029 3.0927 1.1842 1.9792 2.1390 1.9065 1.3894 2.1310 1.5670 2.2539 1.8044 1.4240 1.8844 1.6685 1.5013 1.9092 1.4268 2.1597 2.3604 2.9241 2.3477 2.0361 1.4713 1.5571 1.3052 2.1172 1.5343 1.2617 1.3133 1.3034 1.2667 1.5425 1.3352 1.2484 1.4265 1.2420 1.0509 1.0868 1.0604 1.1105 1.2747 1.0946 1.0952 4.8751 7.5982 1.0710 1.0682 1.0537 1.0783 1.0932 1.0955 1.0906 1.0864 1.0985 1.0920 1.0626 1.1163 1.0514 1.0503 1.0757 1.0927 1.0939
0.0112 0.0327 0.0269 0.0194 0.0520 0.1066 0.1309 0.1654 0.0683 0.1845 0.2153 0.1779 0.1340 0.2199 0.3454 0.4047 0.4894 0.5137 0.7853 0.8104 0.8752 0.4383 0.7903 1.0290 0.9564 0.7315 1.2256 0.9031 1.3408 1.1774 0.9384 1.2806 1.1529 1.1524 1.4987 1.1509 1.7722 2.0173 2.5414 2.2106 2.0168 1.4977 1.6122 1.4677 2.5056 1.8684 1.5884 1.6961 1.7303 1.7140 2.1672 1.8843 1.8048 2.0907 1.8968 1.6332 1.7122 1.6929 1.7917 2.0724 2.1568 2.1799 10.0524 16.0503 6.2821 6.2988 6.3307 6.5275 6.6773 6.7126 6.8279 6.9070 7.0293 7.0239 6.9162 7.5852 8.5468 8.6016 9.0419 9.3037 9.4202
0.4654 0.2920 0.6819 0.1636 0.0501 1.4695 2.2591 0.2133 46.7472 2.1762 13.4235 1.1361 36.3495 26.8491 1.5348 8.2075 25.4099 3.9141 2.1534 13.4193 0.3753 6.0756 10.2629 49.2912 57.7833 22.7254 126.9013 196.7557 43.6888 18.0124 34.0373 79.4786 6.0416 12.4341 6.4288 0.9686 1.0246 19.2671 24.4779 23.0604 7.5676 4.3585 0.9987 7.2753 5.3492 1.5295 10.5472 30.0396 36.7451 6.3532 3.3618 4.9638 5.1935 7.5179 15.8442 3.0228 2.6185 5.4777 3.0388 5.3247 26.8376 27.0975 5.4064 7.3713 39.4322 114.6924 19.2939 61.0888 39.5417 40.3126 31.1023 22.9274 11.3073 61.3659 13.5580 20.0975 0.4750 3.9908 0.9805 0.4136 5.3382
0.9464 5.6617 0.9523 0.9522 1.1312 2.5753 1.6459 0.8219 1.9682 1.6667 1.3250 1.6265 3.9102 2.3766 2.1895 3.6411 3.3683 2.0604 8.0505 6.3694 7.7036 2.2887 4.1382 2.8358 4.1829 4.5972 5.3228 0.2861 5.3073 3.1386 2.4919 1.1549 2.4886 4.1618 3.0690 1.8312 6.7161 5.2003 8.2327 5.3577 5.0428 1.9170 2.1386 3.7974 4.7100 8.1766 1.1612 14.4329 2.9371 5.1165 17.0604 5.4820 7.7466 9.1143 12.3685 17.6604 14.9965 15.9424 8.6663 2.5877 4.7300 6.0154 34.4947 40.3187 27.1611 134.9588 55.1855 131.5323 73.1294 97.1115 61.6018 45.2717 50.5626 98.2564 93.2223 68.6275 91.1682 98.4367 119.6520 65.7461 50.2673
0.7435 0.7219 0.7066 0.7366 0.7255 0.7361 0.7363 0.6607 0.7465 0.7330 0.7484 0.6468 0.5668 0.3569 0.7392 0.2036 0.3182 0.6149 0.0626 0.3851 0.1135 0.7445 0.1024 0.6318 0.6043 0.7263 0.1793 0.2845 0.4390 0.6203 0.5879 0.1727 0.7489 0.6501 0.4367 0.7218 0.7425 0.7069 0.4648 0.7194 0.5638 0.4550 0.4912 0.7467 0.2540 0.5838 0.6331 0.6214 0.6053 0.5394 0.7048 0.7457 0.5840 0.3453 0.3763 0.7494 0.7492 0.7152 0.5042 0.6771 0.7405 0.7015 0.2046 0.3017 0.2223 0.1947 0.0590 0.1590 0.5121 0.4112 0.6106 0.1244 0.3443 0.5599 0.1190 0.7485 0.1243 0.1575 0.3094 0.7033 0.7078
0.8529 0.8385 0.8281 0.8483 0.8409 0.8480 0.8481 0.7957 0.8549 0.8459 0.8561 0.7855 0.7235 0.5260 0.8500 0.3383 0.4828 0.7615 0.1178 0.5561 0.2038 0.8535 0.1857 0.7743 0.7533 0.8415 0.3041 0.4430 0.6101 0.7657 0.7405 0.2945 0.8564 0.7879 0.6080 0.8385 0.8523 0.8283 0.6346 0.8368 0.7210 0.6254 0.6588 0.8550 0.4051 0.7372 0.7753 0.7665 0.7541 0.7008 0.8269 0.8543 0.7374 0.5133 0.5468 0.8567 0.8566 0.8339 0.6704 0.8075 0.8509 0.8246 0.3397 0.4635 0.3637 0.3260 0.1115 0.2744 0.6773 0.5827 0.7582 0.2213 0.5123 0.7179 0.2127 0.8562 0.2211 0.2722 0.4726 0.8258 0.8289
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 6 6 7 6 7 6 6 6 6 7 1 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 12.00000 14.00307 12.00000 12.00000 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 1.00783
1646.94542 2055.36381 2719.96102
0.99984 0.01708 0.00543 -0.01708 0.99985 0.00004 -0.00543 -0.00013 0.99999
1
0.05259 0.04214 0.03184
1.09581 0.87806 0.66352
112.07 191.37 200.51 213.49 289.44 329.94 416.38 433.14 450.97 468.54 502.29 532.58 588.53 598.94 697.31 725.53 790.01 827.42 882.22 928.47 997.13 1140.39 1184.45 1300.09 1327.61 1360.11 1421.52 1423.01 1445.69 1514.14 1521.67 1545.20 1558.16 1642.24 1660.74 1683.44 1697.96 1732.87 1747.49 1818.85 1865.56 1891.19 1907.30 1987.75 2039.16 2068.44 2103.20 2130.18 2159.65 2180.40 2221.84 2226.75 2253.78 2269.20 2316.39 2336.77 2352.74 2368.36 2380.87 2390.01 2631.19 2644.55 2691.62 2724.30 4539.67 4551.61 4594.57 4611.84 4632.63 4639.83 4690.09 4726.29 4741.60 4753.78 4782.09 4886.16 5344.33 5364.25 5434.43 5469.35 5500.51
0.280748
0.292344
0.293288
0.244236
-513.699886
-513.688290
-513.687346
-513.736397
1.645179D-04
MUNgauss
RevisionA2.1
retrievium
23-Nov-2022
GDB_13 Smiles: CC1=CC(N)CNCC(=C)C1N
RHF
6-31G(d)
(6D,10F)
C1
167.142248
|X|Y|Z|
27.245525 30.959009 18.803454
25.125032
8
|36.858105|
|12.578582|36.858105|
|7.753698|14.375030|36.858105|
|4.840976|7.366022|12.538328|36.858105|
|3.897163|5.061300|7.664719|13.049816|53.358707|
|4.060340|5.723347|7.462016|12.420015|10.785140|36.858105|
|4.250826|6.043094|6.416554|7.634568|6.965272|13.129850|53.358707|
|3.959061|5.572207|5.394432|6.291324|5.951502|7.749358|17.872208|36.858105|
|4.853193|7.309583|6.228375|6.370209|5.908265|5.999036|10.466191|12.542727|36.858105|
|4.026759|5.419161|4.876471|5.156399|5.282082|4.626552|7.121687|7.712531|14.412599|36.858105|
|7.525505|12.468545|7.433500|5.861082|5.579495|5.231315|8.816838|7.292799|12.496205|7.689165|36.858105|
|6.506299|7.867841|5.434100|4.479343|4.577260|4.517343|8.235279|6.322505|7.641464|5.349659|13.035406|53.358707|
|17.578829|8.826451|7.420505|4.672092|5.472062|3.856238|5.185459|3.446171|4.015081|3.441325|5.480626|6.620228|0.500000|
|17.509267|8.844935|5.996916|4.162210|4.694788|3.478759|4.963843|3.597449|4.581929|4.048007|6.867196|7.858407|0.301276|0.500000|
|17.596846|8.842835|6.002334|4.155481|4.609925|3.775879|5.643237|3.815073|4.459124|3.653034|6.822500|9.942046|0.300246|0.303386|0.500000|
|7.394759|9.307843|17.640763|8.730910|10.155443|5.916540|6.753032|4.169712|4.610500|3.863775|5.446348|6.007950|0.238824|0.158211|0.158845|0.500000|
|4.437715|6.646759|8.914135|17.629736|12.728887|8.935434|9.262905|6.840121|7.582386|6.619220|6.065317|5.968974|0.115231|0.112119|0.105665|0.179915|0.500000|
|3.859636|4.828789|6.975520|9.345395|25.878633|5.787252|5.762489|3.848048|4.047701|3.787592|3.891987|4.279021|0.112330|0.097672|0.091140|0.199309|0.230292|0.500000|
|3.878100|4.781465|7.150710|9.329541|25.842478|7.073355|6.453097|3.879934|3.793215|3.342874|3.762164|4.379329|0.115255|0.093395|0.094976|0.221075|0.183275|0.328868|0.500000|
|3.339597|4.442941|5.502989|8.951638|10.037455|17.466130|12.213326|6.874671|5.190842|4.351346|4.275138|5.089188|0.088975|0.082366|0.086691|0.129187|0.221185|0.152615|0.175186|0.500000|
|3.918177|5.133175|6.699977|8.877308|9.939456|17.534361|12.607866|5.670722|4.651920|3.713673|4.448068|5.569309|0.107158|0.091568|0.103406|0.165257|0.175216|0.148227|0.213664|0.301674|0.500000|
|3.615114|4.709988|4.927675|5.687430|5.876168|9.464838|25.932124|9.439503|5.758135|4.293318|5.038099|7.028118|0.091739|0.087292|0.101029|0.113979|0.142891|0.100294|0.114991|0.218329|0.230957|0.500000|
|3.342096|4.495669|4.609423|5.835858|5.915953|7.102114|12.182579|17.457801|8.894628|7.374170|5.434008|6.370300|0.083264|0.086247|0.088362|0.102868|0.188596|0.106705|0.104554|0.207417|0.143857|0.209702|0.500000|
|3.603566|4.700340|4.339850|4.695021|4.801669|5.708594|12.653597|17.536278|8.982133|6.374191|6.346418|8.854835|0.086746|0.092184|0.100423|0.097769|0.137023|0.087925|0.089867|0.145326|0.129398|0.239903|0.303114|0.500000|
|3.312155|4.274480|4.095641|4.629579|4.997498|4.350495|6.500891|7.063629|9.066941|17.691716|5.479316|5.815775|0.081279|0.091820|0.084815|0.093312|0.166018|0.099175|0.087360|0.120984|0.097077|0.113401|0.223654|0.166567|0.500000|
|4.109401|5.194208|4.519041|4.463463|4.796299|3.852157|5.719730|5.494624|9.076106|17.702130|7.054878|6.722215|0.097103|0.121176|0.101888|0.102835|0.153374|0.098924|0.085520|0.100156|0.089530|0.098345|0.144719|0.134745|0.289543|0.500000|
|7.199560|9.090021|5.902699|4.746570|4.873071|4.121147|6.492153|5.495771|9.060945|7.574761|17.532941|12.670008|0.145205|0.217183|0.176858|0.130600|0.141556|0.098166|0.091364|0.098366|0.099878|0.109404|0.124816|0.139866|0.147493|0.231231|0.500000|
|5.001606|5.760417|4.347077|3.832221|4.039623|3.933972|7.146338|6.031799|7.131942|5.390680|9.333840|25.873682|0.109306|0.132330|0.152678|0.100718|0.107861|0.077691|0.078312|0.094458|0.098428|0.130453|0.127798|0.190073|0.121826|0.138703|0.225878|0.500000|
|5.734984|7.159460|5.504166|4.712877|4.782172|5.165479|10.307211|6.972514|6.974047|4.795483|9.395363|25.888718|0.127285|0.134318|0.180261|0.124648|0.123038|0.088713|0.094695|0.115547|0.132451|0.183394|0.138445|0.203620|0.111539|0.118195|0.183280|0.325785|0.500000|
513.512904
-2726.478374
1008.463293
-72.784175
-1277.286352
763.305719
-513.980633
2.000911
BD03FFFFFFFFFFF6
419223164BFFFFFE
41293BF27FFFFFFD
40C28E7FFFFFFFFF
3FF0000000000000
4137E997FFFFFFFF