Version2.5
2023-01-04T00:42:03Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
28-Dec-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1N=C2C=C(N)NN2CC1=C
RHF
6-31G(d)
(6D,7F)
CC1N=C2C=C(N)NN2CC1=C
C1[X(C8H12N4)]
66
C1
204
CC1N=C2C=C(N)NN2CC1=C
NC1=CC2=NC(C(=C)CN2N1)C
CC1N=C2C=C(N)NN2CC1=C
InChIKey=QVDIXBBEAQBTBA-UHFFFAOYSA-N
InChI=1S/C8H12N4/c1-5-4-12-8(10-6(5)2)3-7(9)11-12/h3,6,11H,1,4,9H2,2H3
InChI=1/C8H12N4/c1-5-4-12-8(10-6(5)2)3-7(9)11-12/h3,6,11H,1,4,9H2,2H3
CC1N=C2C=C(N)NN2CC1=C
C01[X(C8H12N4)]
66
C1
204
CC1N=C2C=C(N)NN2CC1=C
N[C@@H]1C[C@@H]2[N@](N1)C[C@@H]([C@H](N2)C)C
C[C@H]1CN2N[C@H](N)C[C@H]2N[C@@H]1C
InChIKey=CGDIWTBXEJBQDS-YWIQKCBGSA-N
InChI=1S/C8H18N4/c1-5-4-12-8(10-6(5)2)3-7(9)11-12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8-/m0/s1
InChI=1/C8H18N4/c1-5-4-12-8(10-6(5)2)3-7(9)11-12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8-/m0/s1
5.271051293166D+02
-2.663458040804D+03
715.4968712310
-527.6501736
1-A
2126.9567
44
160
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|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|
0.16298 0.18179 0.20903 0.23572 0.26629 0.27085 0.28034 0.28601 0.30315 0.31169 0.31455 0.33340 0.34723 0.34956 0.36135 0.37776 0.40123 0.41649 0.43202 0.44154 0.48610 0.48852 0.51458 0.53187 0.55238 0.59116 0.65652 0.68139 0.72399 0.75442 0.75753 0.77197 0.77779 0.79309 0.81579 0.82229 0.84096 0.84483 0.86093 0.88247 0.88537 0.91248 0.93199 0.94094 0.94390 0.95362 0.97520 0.98496 0.99042 1.02898 1.03537 1.04673 1.06199 1.07868 1.10181 1.12190 1.12663 1.13907 1.14730 1.16623 1.17833 1.18286 1.19218 1.19824 1.20184 1.21361 1.21567 1.22617 1.24421 1.24820 1.26258 1.28728 1.30127 1.35749 1.37018 1.40079 1.43417 1.45934 1.48414 1.49305 1.55948 1.60210 1.61227 1.63546 1.67859 1.69583 1.74002 1.78942 1.81613 1.83285 1.88171 1.89841 1.93735 1.99835 2.01652 2.04562 2.07334 2.08332 2.10198 2.14080 2.15891 2.18263 2.21075 2.22933 2.23868 2.24875 2.28098 2.29174 2.34433 2.35465 2.38637 2.41263 2.43723 2.46167 2.46490 2.49405 2.52283 2.55724 2.57433 2.58860 2.60741 2.62488 2.66449 2.67755 2.71395 2.74468 2.76445 2.78403 2.80706 2.83723 2.87631 2.89096 2.91572 2.93573 2.98259 3.00642 3.05256 3.06272 3.11286 3.15141 3.18987 3.22275 3.27680 3.35862 3.39118 3.43306 3.59276 3.64841 4.27699 4.36819 4.56047 4.58417 4.60699 4.69977 4.70200 4.74697 4.86070 4.92967 4.99032 5.09081
12.45836
-3.5404 2.6237 0.4827
4.4330
|XX|YY|ZZ|XY|XZ|YZ|
-54.6328 -72.3772 -74.4650 -0.1545 3.2667 0.3351
|XX|YY|ZZ|XY|XZ|YZ|
12.5255 -5.2189 -7.3067 -0.1545 3.2667 0.3351
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-75.1995 15.2269 7.6365 -12.6237 3.0987 -21.9922 -9.8878 5.5359 5.1470 -7.0790
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1696.5083 -581.7992 -213.2490 -31.4155 79.0987 8.4966 3.7161 -6.1686 7.7946 -397.1724 -397.0362 -134.4131 19.3075 4.4360 -9.7994
0
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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|
35.7476 100.0683 154.4160 228.0940 255.7177 273.8950 294.7827 361.2603 384.6047 409.4604 443.8168 492.7407 528.4088 602.1540 620.2469 641.9678 721.4199 749.3468 768.5719 791.5435 805.0549 870.8668 879.3668 888.8838 967.2058 1011.1473 1040.9569 1060.0763 1107.2799 1119.8382 1129.6307 1203.4946 1219.3185 1224.0079 1262.5967 1316.2348 1360.3486 1383.1799 1392.7554 1417.5410 1471.0606 1483.1048 1507.4429 1550.2695 1555.1523 1597.8477 1614.6137 1636.2141 1642.5735 1657.6535 1796.2607 1863.1624 1881.1366 1919.9041 3184.9332 3209.0401 3235.4659 3273.0116 3277.5294 3285.0470 3320.6441 3393.3955 3453.9001 3743.4591 3786.6249 3893.4402
3.0929 3.7134 2.9689 3.8188 2.1185 1.7791 1.6683 1.3240 2.0547 3.2517 4.3092 4.2520 3.5183 2.6802 2.2328 4.0026 5.7298 1.4032 2.4833 1.3727 3.2101 3.0993 1.9974 3.0475 2.4380 2.3695 1.3307 1.6022 1.9146 2.2060 2.0129 2.1964 1.3447 2.6303 2.2274 2.9654 1.7674 2.8937 2.1541 2.6373 1.3750 1.3658 1.4617 1.3312 1.7634 1.2356 2.0153 1.0520 1.0536 1.1011 1.5504 2.5532 5.2917 9.9716 1.0708 1.0348 1.0875 1.0953 1.1034 1.1038 1.0629 1.1165 1.0993 1.0761 1.0499 1.0985
0.0023 0.0219 0.0417 0.1171 0.0816 0.0786 0.0854 0.1018 0.1791 0.3212 0.5001 0.6082 0.5788 0.5726 0.5061 0.9719 1.7570 0.4642 0.8643 0.5067 1.2258 1.3849 0.9100 1.4187 1.3437 1.4274 0.8496 1.0608 1.3830 1.6299 1.5134 1.8743 1.1779 2.3218 2.0920 3.0269 1.9270 3.2618 2.4618 3.1223 1.7532 1.7700 1.9570 1.8849 2.5128 1.8586 3.0955 1.6593 1.6748 1.7826 2.9474 5.2221 11.0329 21.6557 6.3994 6.2785 6.7072 6.9131 6.9835 7.0181 6.9051 7.5746 7.7268 8.8847 8.8697 9.8111
0.8273 4.2331 0.6851 0.7497 2.2020 4.1102 1.2312 34.0457 26.0285 3.5087 4.4774 3.2081 13.3214 34.9208 102.9471 0.6367 4.8380 290.2935 1.3314 1.6867 18.5603 39.8087 82.2973 30.7087 134.1809 70.0164 49.9828 0.9841 7.1390 8.2002 5.4380 8.7237 1.1151 19.2449 14.3989 1.6335 20.7017 68.7610 31.8424 6.4122 10.2494 21.0259 15.8425 13.6349 41.8563 5.3649 117.6849 9.3945 0.4616 0.9229 78.4241 568.7454 6.3387 427.1911 39.1736 34.7175 31.7138 26.1656 50.3306 44.5976 17.5094 19.4439 3.9638 14.3823 41.4065 31.2762
2.9161 0.9181 1.4730 1.3977 2.0915 1.5165 1.6055 0.9106 2.0962 3.9192 3.8112 3.4572 1.4869 8.8558 5.2878 4.0584 6.9578 4.4090 13.3860 5.5895 2.8442 8.2363 5.8727 2.5487 3.3355 2.0444 1.9726 3.4597 14.8850 4.9318 6.0602 6.0590 5.6806 4.6015 4.3508 3.1127 1.9079 3.6553 4.0565 1.5161 10.4897 18.0360 14.8069 6.3804 12.5564 18.3367 3.6276 17.1970 11.8701 8.5415 16.4480 95.9630 38.2453 108.0900 78.2626 92.4194 106.4773 57.1204 72.8193 57.5034 108.5487 74.3757 85.2418 135.8157 179.4819 81.9747
0.7476 0.7389 0.7281 0.6685 0.6390 0.7049 0.7116 0.6920 0.7493 0.6662 0.1986 0.3952 0.6641 0.5184 0.5532 0.7475 0.1239 0.7063 0.0910 0.4103 0.5496 0.7493 0.7092 0.4119 0.4402 0.7464 0.6601 0.5021 0.1589 0.6662 0.4082 0.4620 0.2769 0.3169 0.7347 0.5506 0.7372 0.4912 0.6975 0.7478 0.7273 0.4735 0.4036 0.4440 0.5256 0.3704 0.7272 0.6940 0.7394 0.7491 0.2116 0.2575 0.2318 0.3281 0.1586 0.0268 0.3343 0.4413 0.7269 0.5358 0.1084 0.7444 0.2812 0.3152 0.1522 0.7432
0.8556 0.8498 0.8427 0.8013 0.7797 0.8269 0.8315 0.8180 0.8567 0.7996 0.3314 0.5665 0.7982 0.6828 0.7124 0.8555 0.2206 0.8278 0.1667 0.5819 0.7093 0.8567 0.8298 0.5835 0.6113 0.8548 0.7953 0.6685 0.2742 0.7996 0.5797 0.6320 0.4338 0.4813 0.8470 0.7102 0.8487 0.6588 0.8218 0.8557 0.8421 0.6427 0.5751 0.6150 0.6890 0.5406 0.8420 0.8193 0.8502 0.8565 0.3492 0.4096 0.3763 0.4941 0.2738 0.0521 0.5011 0.6123 0.8418 0.6978 0.1956 0.8535 0.4389 0.4793 0.2641 0.8527
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 7 6 6 6 7 7 7 6 6 6 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 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
809.09975 2806.75505 3288.49523
0.99997 -0.00184 0.00773 0.00201 0.99976 -0.02190 -0.00769 0.02191 0.99973
1
0.10705 0.03086 0.02634
2.23055 0.64300 0.54880
51.43 143.98 222.17 328.18 367.92 394.07 424.13 519.77 553.36 589.12 638.55 708.94 760.26 866.37 892.40 923.65 1037.96 1078.14 1105.80 1138.85 1158.29 1252.98 1265.21 1278.91 1391.59 1454.82 1497.70 1525.21 1593.13 1611.20 1625.29 1731.56 1754.33 1761.07 1816.59 1893.77 1957.24 1990.09 2003.86 2039.53 2116.53 2133.86 2168.87 2230.49 2237.52 2298.95 2323.07 2354.15 2363.30 2384.99 2584.42 2680.68 2706.54 2762.31 4582.41 4617.09 4655.11 4709.13 4715.63 4726.45 4777.67 4882.34 4969.39 5386.00 5448.11 5601.79
0.218137
0.228175
0.229119
0.182249
-527.432037
-527.421999
-527.421054
-527.467924
1.572028D-04
MUNgauss
RevisionA2.1
retrievium
04-Jan-2023
GDB_13 Smiles: CC1N=C2C=C(N)NN2CC1=C
RHF
6-31G(d)
(6D,10F)
C1
164.106196
|X|Y|Z|
20.803534 39.178539 12.616542
21.745792
9
|36.858105|
|12.397427|36.858105|
|7.788126|13.092285|53.358707|
|6.110969|8.244626|20.627525|36.858105|
|4.297881|5.114321|10.595792|13.118563|36.858105|
|3.703175|4.241610|7.493312|8.511856|14.272890|36.858105|
|2.951646|3.249839|5.405892|5.297499|7.711407|13.885101|53.358707|
|4.044306|4.659267|7.440641|8.345168|8.400904|13.624615|11.033834|53.358707|
|5.690555|7.028658|10.984584|13.495849|8.296944|8.490285|7.371518|18.337928|53.358707|
|5.432604|7.364975|9.148091|7.975158|5.482765|5.550501|5.589289|10.807557|17.811507|36.858105|
|7.534753|12.467570|10.385380|6.904611|4.591607|4.219541|4.443720|6.996190|10.717774|12.578263|36.858105|
|5.879294|7.626109|7.010211|4.676852|3.495113|3.308538|3.681656|5.361921|7.122281|7.717760|14.443625|36.858105|
|17.568272|8.834714|9.825901|5.496345|4.142258|3.466402|3.833393|4.879952|6.439014|4.331095|5.500914|4.535067|0.500000|
|17.556777|8.760309|7.649177|4.662751|3.492684|3.127630|3.502139|4.712022|6.291088|4.790061|6.849426|6.271079|0.299989|0.500000|
|17.563797|8.764413|9.411352|6.374943|4.551134|4.063656|4.382180|6.221121|8.865394|5.695429|6.837015|5.259283|0.300889|0.300814|0.500000|
|8.935015|17.581844|12.651440|6.059132|4.269532|3.562126|3.862468|5.148658|7.005252|5.624703|8.966851|7.158311|0.214468|0.215038|0.173945|0.500000|
|3.831901|4.448803|9.071794|8.495596|17.818396|8.794841|8.882910|7.847594|7.798172|4.294540|3.856123|3.058604|0.107464|0.087776|0.109272|0.108977|0.500000|
|2.737143|3.004451|5.058110|4.726021|7.098089|9.506701|26.006290|8.032271|6.105647|3.534021|2.938963|2.466499|0.074104|0.066456|0.081456|0.074398|0.192354|0.500000|
|2.703902|2.993867|4.794868|4.547111|5.908433|9.518294|25.964527|10.237794|6.695354|3.992136|3.117149|2.635702|0.070889|0.066712|0.081383|0.073407|0.141150|0.319559|0.500000|
|3.804807|4.090492|6.197337|6.332131|6.395247|9.555720|10.130297|25.851766|13.059155|6.443915|4.495354|3.596925|0.093987|0.092115|0.123724|0.093210|0.133044|0.150422|0.196966|0.500000|
|4.370356|6.007687|8.133684|6.977845|5.349754|5.483158|5.656719|9.936923|12.403194|17.499362|8.867712|6.559701|0.102361|0.109198|0.122306|0.140742|0.119137|0.100441|0.115437|0.157485|0.500000|
|4.704290|5.576527|6.769533|5.763070|4.448888|4.796699|5.164364|9.638023|12.477665|17.604356|8.842994|7.068874|0.105086|0.121759|0.142483|0.125122|0.099749|0.089962|0.105480|0.180453|0.301548|0.500000|
|4.543014|5.454551|5.671590|4.017734|3.159884|3.108578|3.541256|5.132653|6.392347|7.057546|9.074636|17.687900|0.101716|0.134031|0.119965|0.142476|0.076880|0.065545|0.071833|0.097256|0.176979|0.206499|0.500000|
|5.806083|6.977493|6.348715|4.038678|3.104826|2.885881|3.271515|4.487071|5.761362|5.500099|9.095148|17.700029|0.128717|0.187450|0.135637|0.209482|0.077679|0.061874|0.064710|0.084704|0.136462|0.141169|0.289281|0.500000|
527.105812
-2663.459446
965.635179
-72.428645
-1243.147100
715.496923
-527.650177
2.001033
4037FFFFFFFFFFF5
41AC1FF1B9FFFFFF
41447452B5D1745C
40B5C2FFFFFFFFFF
BFEFFFFFFFFFFFFE
41677A90FFFFFFFF