Version2.5
2023-01-02T17:26:04Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
25-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1NC2CC(=N)NC=C(C)C12
RHF
6-31G(d)
(6D,7F)
CC1NC2CC(=N)NC=C(C)C12
C1[X(C9H15N3)]
75
C1
210
CC1NC2CC(=N)NC=C(C)C12
CC1=CNC(=N)CC2C1C(N2)C
CC1NC2CC(=N)NC=C(C)C12
InChIKey=YBONOKKUCUOGOX-UHFFFAOYSA-N
InChI=1S/C9H15N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h4,6-7,9,12H,3H2,1-2H3,(H2,10,11)
InChI=1/C9H15N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h4,6-7,9,12H,3H2,1-2H3,(H2,10,11)/f/h10-11H
CC1NC2CC(=N)NC=C(C)C12
C01[X(C9H15N3)]
75
C1
210
CC1NC2CC(=N)NC=C(C)C12
N[C@@H]1NC[C@H]([C@@H]2[C@H](C1)N[C@@H]2C)C
C[C@@H]1CN[C@@H](N)C[C@@H]2N[C@H](C)[C@H]12
InChIKey=VDLJYLZKVFLPFQ-ZEBDFXRSSA-N
InChI=1S/C9H19N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChI=1/C9H19N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
5.123696284557D+02
-2.691086697856D+03
747.1205375608
-512.8315566
1-A
1936.3303
45
165
210
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.58299 -15.53538 -15.50666 -11.30243 -11.26664 -11.25610 -11.25451 -11.23051 -11.22902 -11.22162 -11.21771 -11.20483 -1.27918 -1.24334 -1.16141 -1.07609 -1.02954 -0.98834 -0.94865 -0.92763 -0.84797 -0.81005 -0.75800 -0.72421 -0.70262 -0.69822 -0.64764 -0.61156 -0.59691 -0.58981 -0.58440 -0.57110 -0.55983 -0.54246 -0.53280 -0.51882 -0.50258 -0.49707 -0.48678 -0.45014 -0.43542 -0.40468 -0.39584 -0.36528 -0.29677
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.17460 0.21411 0.22535 0.23164 0.25053 0.26391 0.27788 0.28597 0.30307 0.30845 0.31482 0.31878 0.32887 0.34302 0.35703 0.35986 0.36887 0.37534 0.39006 0.39720 0.42901 0.43999 0.45670 0.47083 0.48859 0.55527 0.56931 0.58752 0.62146 0.64026 0.70293 0.72333 0.74959 0.76198 0.78148 0.79373 0.80559 0.81540 0.82814 0.83979 0.84920 0.85584 0.87777 0.88068 0.90454 0.92056 0.92335 0.96062 0.96954 0.98347 1.01240 1.03342 1.03996 1.05725 1.07269 1.08692 1.10007 1.11221 1.12125 1.13361 1.14588 1.16196 1.16646 1.16897 1.17947 1.18391 1.18872 1.20345 1.21369 1.22006 1.22785 1.23656 1.25120 1.25332 1.26654 1.27121 1.28795 1.31134 1.38694 1.40272 1.42320 1.44156 1.46636 1.50238 1.53123 1.59139 1.61793 1.66341 1.67953 1.73145 1.75888 1.77634 1.78448 1.84227 1.88800 1.91050 1.93782 1.97576 1.99770 2.02397 2.02692 2.06783 2.08602 2.09067 2.11580 2.14058 2.18852 2.20024 2.21902 2.23203 2.24594 2.27601 2.31234 2.33371 2.36874 2.39834 2.43451 2.46327 2.47165 2.48379 2.49350 2.51220 2.54119 2.56342 2.58100 2.59216 2.64272 2.66778 2.67219 2.69089 2.70134 2.72995 2.75687 2.78293 2.79975 2.86877 2.87918 2.89565 2.94254 2.95500 2.99098 3.01679 3.03311 3.06942 3.07885 3.10120 3.12753 3.20622 3.25467 3.32353 3.36254 3.44936 3.65668 4.32985 4.39090 4.46119 4.58145 4.66657 4.71503 4.73667 4.80989 4.89204 4.98454 5.05923 5.30276
12.82653
-3.0324 1.1468 0.2530
3.2518
|XX|YY|ZZ|XY|XZ|YZ|
-84.2049 -66.8914 -69.3538 4.9096 -2.5031 -5.8091
|XX|YY|ZZ|XY|XZ|YZ|
-10.7215 6.5920 4.1296 4.9096 -2.5031 -5.8091
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-45.0167 -10.1283 -5.9323 1.8537 12.8785 -6.5280 13.5723 4.9503 -6.3988 -9.4796
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1570.3050 -740.1087 -411.7046 51.5449 -33.0023 2.5775 -24.8029 -28.5775 -16.1545 -366.7093 -270.4028 -196.0247 -22.9615 -4.2510 13.6699
0
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165.12660
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
56.7393 91.5297 132.4925 167.6324 212.0893 238.0220 280.2512 335.8952 347.2959 373.6951 403.3570 443.0406 470.5224 477.8961 504.0778 571.2831 647.3931 680.2375 739.9861 824.0570 849.3961 870.7621 916.0415 958.4830 985.6449 995.8282 1014.6228 1038.1177 1065.1374 1122.8121 1128.0536 1160.9123 1173.2776 1211.8440 1225.5004 1237.7607 1254.9029 1273.4199 1313.1373 1335.6309 1354.5259 1408.4775 1473.5177 1484.3412 1491.6071 1517.8870 1537.2842 1543.8657 1557.6252 1572.6843 1582.7456 1593.3296 1621.9268 1625.7246 1632.9807 1639.8082 1647.4597 1663.3677 1897.7359 1913.8194 3154.0258 3165.0655 3187.3864 3202.1463 3209.2340 3230.9408 3240.4780 3253.5077 3273.9837 3297.3423 3300.1382 3352.7440 3697.6175 3769.5066 3856.1577
3.3747 5.3833 3.0202 3.1107 1.0943 1.1107 2.6025 2.6823 2.6579 3.0028 4.4010 1.8103 2.7935 1.6980 3.3094 2.6622 3.2134 2.9399 3.2298 3.5390 2.4432 3.3206 2.6001 1.3107 1.7821 1.7800 1.9379 2.1179 1.9104 1.8000 1.6991 1.6685 1.5015 1.6154 2.4569 2.0707 2.1874 1.9881 1.3761 1.6057 1.4374 1.3710 1.6264 1.6263 1.6486 1.2522 1.5306 1.5328 1.4197 1.2508 1.5504 1.7625 1.1564 1.0505 1.0568 1.0547 1.0961 1.5798 5.6517 6.0461 1.0843 1.0853 1.0394 1.0408 1.0716 1.1007 1.0872 1.1022 1.1005 1.0949 1.1000 1.0908 1.0755 1.0769 1.0771
0.0064 0.0266 0.0312 0.0515 0.0290 0.0371 0.1204 0.1783 0.1889 0.2471 0.4219 0.2094 0.3644 0.2285 0.4954 0.5119 0.7935 0.8015 1.0420 1.4160 1.0386 1.4834 1.2855 0.7094 1.0201 1.0400 1.1754 1.3448 1.2770 1.3370 1.2739 1.3249 1.2178 1.3977 2.1741 1.8692 2.0295 1.8994 1.3980 1.6876 1.5538 1.6025 2.0806 2.1111 2.1612 1.6998 2.1312 2.1525 2.0294 1.8227 2.2883 2.6363 1.7923 1.6358 1.6604 1.6709 1.7528 2.5754 11.9923 13.0475 6.3551 6.4055 6.2218 6.2877 6.5028 6.7700 6.7262 6.8741 6.9500 7.0141 7.0582 7.2246 8.6637 9.0153 9.4365
0.5592 0.4347 2.4253 1.4068 0.0709 0.0856 1.1027 2.2690 3.5707 7.5000 2.1429 56.8231 32.5153 36.8783 12.3352 9.8966 0.7761 17.2072 16.7701 9.8845 39.5701 1.3522 2.9307 134.5457 10.2902 23.8812 1.4192 13.0334 16.6352 1.9599 1.4442 6.9307 5.2506 32.9847 41.2757 10.7878 5.4545 12.1571 31.5918 52.8327 4.9754 4.4355 84.3200 54.7958 11.1191 3.1643 80.6734 33.5613 54.7179 3.0955 16.8286 162.4612 43.9010 6.1505 2.5267 4.4942 3.1029 10.9161 482.3679 43.1594 60.3569 82.0590 43.2647 38.5435 22.8767 43.2638 73.3688 41.6802 33.1532 13.8221 34.5618 32.3938 6.9406 1.2844 22.9776
1.7487 1.0839 1.9615 1.5478 0.3163 0.3608 0.4033 0.0504 1.1997 1.2675 3.9328 3.1039 3.3304 2.7852 2.5620 2.6543 6.8578 14.3653 2.2004 3.3611 11.1165 1.2686 1.3531 3.0041 7.6161 7.0061 0.8344 11.6551 1.9187 2.7458 2.9332 10.6204 0.9271 3.0581 5.8523 6.1104 6.0618 9.1081 6.8217 3.0544 4.9030 2.5830 3.3530 3.2666 3.7892 3.5789 6.5676 4.6933 8.6376 13.1002 10.8850 10.1656 8.1102 17.2978 14.6607 11.5656 27.8007 17.8280 28.9930 102.3757 79.3198 95.3687 120.9159 123.6174 82.6423 79.1845 135.2836 84.3409 62.5510 75.7418 26.7375 96.1478 158.8273 107.7776 87.8240
0.6464 0.7463 0.6917 0.6059 0.7460 0.4693 0.6631 0.7307 0.7434 0.7165 0.5524 0.7373 0.7438 0.2512 0.4518 0.7497 0.5824 0.0131 0.7487 0.5940 0.1676 0.5216 0.7438 0.7470 0.5507 0.6257 0.4195 0.6681 0.3585 0.5936 0.5436 0.5331 0.5022 0.3802 0.5330 0.2418 0.6419 0.7147 0.7110 0.6470 0.4729 0.7497 0.6616 0.3197 0.2652 0.6769 0.6788 0.5251 0.6439 0.4163 0.4798 0.7022 0.7291 0.7109 0.7189 0.6851 0.6682 0.3246 0.3594 0.2218 0.5083 0.4212 0.0479 0.0374 0.1405 0.6907 0.2160 0.7400 0.7430 0.4180 0.7429 0.3187 0.3449 0.3137 0.2256
0.7852 0.8547 0.8178 0.7546 0.8545 0.6388 0.7975 0.8444 0.8528 0.8348 0.7117 0.8488 0.8531 0.4015 0.6224 0.8569 0.7361 0.0258 0.8563 0.7453 0.2871 0.6856 0.8530 0.8552 0.7103 0.7697 0.5911 0.8010 0.5278 0.7450 0.7043 0.6954 0.6686 0.5509 0.6954 0.3895 0.7819 0.8336 0.8311 0.7857 0.6422 0.8569 0.7963 0.4845 0.4192 0.8073 0.8087 0.6886 0.7834 0.5879 0.6485 0.8251 0.8433 0.8310 0.8365 0.8131 0.8011 0.4901 0.5287 0.3631 0.6740 0.5927 0.0914 0.0721 0.2463 0.8171 0.3553 0.8506 0.8525 0.5895 0.8525 0.4833 0.5129 0.4775 0.3681
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
6 6 7 6 6 6 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783
1365.06241 2090.56502 2621.19770
0.99988 -0.01296 0.00792 0.01296 0.99992 -0.00023 -0.00791 0.00033 0.99997
1
0.06345 0.04143 0.03304
1.32209 0.86328 0.68852
81.64 131.69 190.63 241.19 305.15 342.46 403.22 483.28 499.68 537.66 580.34 637.44 676.98 687.59 725.26 821.95 931.45 978.71 1064.67 1185.63 1222.09 1252.83 1317.98 1379.04 1418.12 1432.77 1459.82 1493.62 1532.50 1615.48 1623.02 1670.29 1688.08 1743.57 1763.22 1780.86 1805.53 1832.17 1889.31 1921.67 1948.86 2026.48 2120.06 2135.64 2146.09 2183.90 2211.81 2221.28 2241.08 2262.74 2277.22 2292.45 2333.59 2339.06 2349.50 2359.32 2370.33 2393.22 2730.42 2753.56 4537.94 4553.82 4585.94 4607.17 4617.37 4648.60 4662.33 4681.07 4710.53 4744.14 4748.16 4823.85 5320.05 5423.48 5548.15
0.255336
0.266127
0.267072
0.219004
-512.576220
-512.565429
-512.564485
-512.612553
1.612209D-04
MUNgauss
RevisionA2.1
retrievium
02-Jan-2023
GDB_13 Smiles: CC1NC2CC(=N)NC=C(C)C12
RHF
6-31G(d)
(6D,10F)
C1
165.126598
|X|Y|Z|
24.616228 31.858235 17.759675
24.059841
9
|36.858105|
|12.567130|36.858105|
|7.573053|13.001009|53.358707|
|5.540303|9.070273|17.738282|36.858105|
|4.182365|5.516860|10.220671|12.516631|36.858105|
|4.220058|4.938300|8.907659|7.495942|12.663290|36.858105|
|3.556186|3.979118|7.171178|5.454364|7.996762|15.106055|53.358707|
|4.630320|5.000100|7.792377|6.197568|7.743326|13.826165|11.120457|53.358707|
|5.193703|5.536830|7.381657|6.103453|6.371634|7.552026|7.082397|18.539883|36.858105|
|6.189955|7.241738|8.271034|7.221221|6.169996|5.939697|5.837471|10.443054|14.368079|36.858105|
|5.129182|5.383365|5.857239|4.832667|4.236187|4.073335|4.386498|6.811359|7.803563|12.590754|36.858105|
|7.089308|12.183277|12.269797|12.345692|7.162560|5.758603|5.802344|8.168033|7.485088|12.622698|7.518838|36.858105|
|17.533830|8.887397|9.195974|4.722219|3.689785|3.750829|4.520656|5.361330|4.137271|4.626402|3.970158|5.324168|0.500000|
|17.531098|8.814690|7.526201|4.600189|3.582591|3.556584|4.118942|5.402322|4.678919|5.787657|5.504668|6.229034|0.301445|0.500000|
|17.601505|8.843296|9.420842|5.290315|4.331354|4.735744|5.374668|7.611983|6.257562|6.737629|5.316659|6.541656|0.301409|0.299793|0.500000|
|8.905779|17.470159|12.152311|7.228007|4.607696|3.986114|4.569965|5.348613|4.305008|5.521243|4.638007|8.753853|0.213338|0.214312|0.173738|0.500000|
|6.176833|8.987855|25.901231|9.009986|6.137683|5.360328|6.475979|6.204395|4.238153|4.621397|3.545256|6.387064|0.172854|0.131581|0.152914|0.221174|0.500000|
|4.612281|7.209304|12.144381|17.484503|8.956858|5.542775|6.085397|6.315114|4.643979|5.509893|4.175694|8.822134|0.114222|0.111693|0.117789|0.192406|0.221205|0.500000|
|3.693791|4.718249|7.593870|8.909991|17.508596|8.939552|8.449622|9.445180|6.379641|6.257773|4.477656|6.647881|0.089666|0.091732|0.106049|0.113449|0.130566|0.209135|0.500000|
|3.591093|4.604140|8.681292|8.858847|17.619780|9.158801|10.768054|7.806296|4.718109|4.586315|3.430922|5.360365|0.091813|0.086201|0.101502|0.112989|0.163644|0.223854|0.301886|0.500000|
|3.399403|3.600848|6.140680|4.452875|5.833299|10.081558|25.761928|10.685762|4.982377|3.966739|3.068506|3.768323|0.088941|0.081046|0.107736|0.084619|0.113873|0.102952|0.136557|0.155287|0.500000|
|4.143495|4.183521|6.381000|4.751863|5.697146|9.471393|10.335797|26.052377|9.409641|5.842376|4.298144|4.666043|0.101088|0.100224|0.142047|0.094045|0.108967|0.104709|0.145263|0.129633|0.242296|0.500000|
|4.379369|4.367349|5.700562|4.548301|4.805577|5.698593|5.954926|12.674491|17.705731|9.246608|7.394089|5.462657|0.099884|0.115180|0.146581|0.099246|0.095680|0.102858|0.138452|0.106060|0.122345|0.236473|0.500000|
|4.374146|4.312887|4.971610|3.985276|3.729558|3.785565|4.173856|6.570659|7.442757|8.788032|17.574325|5.479061|0.097606|0.129758|0.132231|0.104133|0.085427|0.096325|0.109989|0.085549|0.083191|0.121101|0.237929|0.500000|
|5.838380|5.705677|5.753811|4.441978|3.718717|3.577913|3.971170|5.777213|5.974593|8.838737|17.521206|6.901570|0.123130|0.193788|0.158892|0.141266|0.098353|0.109125|0.105089|0.086121|0.077641|0.104185|0.156933|0.301601|0.500000|
|4.215717|4.686234|5.272244|4.573394|4.058248|3.705785|4.051822|5.838177|6.063760|8.826150|17.512330|6.712599|0.094729|0.124780|0.116770|0.118903|0.090988|0.115801|0.124537|0.092942|0.077743|0.102599|0.159971|0.301521|0.302961|0.500000|
|5.661745|8.581940|8.749900|8.653481|5.725952|4.513699|4.808442|6.301912|5.725419|9.028685|7.452088|17.575719|0.124874|0.152848|0.140265|0.224951|0.144069|0.226858|0.161146|0.128078|0.087630|0.104939|0.127698|0.146375|0.196113|0.214257|0.500000|
512.369669
-2691.086879
990.851649
-72.086589
-1259.952150
747.120591
-512.831559
2.000901
4030000000000002
4197B5279FFFFFFE
4130DBD7E93E93E8
40D5820000000000
4014000000000000
4163D523E0000000