Version2.5
2022-11-16T16:25:36Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
04-Nov-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1NC=NC(C)C(C)=C1C=C
RHF
6-31G(d)
(6D,7F)
CC1NC=NC(C)C(C)=C1C=C
C1[X(C10H16N2)]
78
C1
212
CC1NC=NC(C)C(C)=C1C=C
C=CC1=C(C)C(C)N=CNC1C
CC1NC=NC(C)C(=C1C=C)C
InChIKey=JZMBMDATJWAEII-UHFFFAOYSA-N
InChI=1S/C10H16N2/c1-5-10-7(2)8(3)11-6-12-9(10)4/h5-6,8-9H,1H2,2-4H3,(H,11,12)
InChI=1/C10H16N2/c1-5-10-7(2)8(3)11-6-12-9(10)4/h5-6,8-9H,1H2,2-4H3,(H,11,12)/f/h12H
CC1NC=NC(C)C(C)=C1C=C
C01[X(C10H16N2)]
78
C1
212
CC1NC=NC(C)C(C)=C1C=C
CC[C@H]1[C@@H](C)NCN[C@H]([C@@H]1C)C
CC[C@H]1[C@@H](C)NCN[C@@H](C)[C@@H]1C
InChIKey=VFNVUKSZGIOKLW-AXTSPUMRSA-N
InChI=1S/C10H22N2/c1-5-10-7(2)8(3)11-6-12-9(10)4/h7-12H,5-6H2,1-4H3/t7-,8-,9+,10+/m0/s1
InChI=1/C10H22N2/c1-5-10-7(2)8(3)11-6-12-9(10)4/h7-12H,5-6H2,1-4H3/t7-,8-,9+,10+/m0/s1
4.964054338952D+02
-2.614508813643D+03
728.1302453227
-496.8198231
1-A
2126.9082
45
167
212
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|A|
0.15339 0.18847 0.20005 0.22372 0.24979 0.26677 0.27701 0.29225 0.29682 0.30744 0.31117 0.32190 0.32457 0.33875 0.34464 0.35245 0.35611 0.36442 0.37874 0.39349 0.40946 0.43042 0.46380 0.47367 0.48141 0.49605 0.52033 0.53865 0.56265 0.58066 0.65462 0.69822 0.71583 0.73307 0.74123 0.75463 0.75633 0.76972 0.78721 0.80584 0.83106 0.85112 0.86329 0.87049 0.88566 0.89897 0.90815 0.92581 0.96346 0.97674 0.98059 0.99941 1.01374 1.02666 1.04132 1.05550 1.06784 1.08297 1.09777 1.11645 1.12732 1.13882 1.14906 1.15849 1.16906 1.17655 1.17949 1.18532 1.19375 1.20155 1.20499 1.21250 1.21459 1.23591 1.24162 1.26043 1.27247 1.27889 1.29984 1.31235 1.33272 1.36644 1.39822 1.44360 1.45266 1.49224 1.53199 1.54369 1.58228 1.61304 1.66382 1.70244 1.74550 1.76424 1.80097 1.81822 1.82696 1.86473 1.89324 1.95913 1.96334 1.97934 2.01232 2.07406 2.09536 2.11042 2.12929 2.14379 2.16770 2.17788 2.18813 2.21093 2.24294 2.29906 2.31758 2.32906 2.34474 2.35261 2.36389 2.40464 2.44428 2.45468 2.47733 2.48591 2.49310 2.54928 2.57760 2.58327 2.61729 2.62465 2.65036 2.66830 2.70368 2.70934 2.72964 2.75187 2.77399 2.79852 2.83006 2.85923 2.89157 2.94039 2.96171 2.99441 3.00453 3.04672 3.07861 3.09657 3.15087 3.19621 3.23676 3.34971 3.42649 3.48054 3.53582 4.39924 4.44450 4.58551 4.60228 4.63287 4.71375 4.71918 4.77953 4.80009 4.91959 5.00012 5.13802
12.74952
2.3071 -0.7344 -0.5887
2.4917
|XX|YY|ZZ|XY|XZ|YZ|
-76.9519 -66.6397 -75.6789 -2.7976 1.4437 2.6765
|XX|YY|ZZ|XY|XZ|YZ|
-3.8617 6.4504 -2.5887 -2.7976 1.4437 2.6765
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
18.2967 -34.8821 -0.8055 1.0260 9.7343 -9.5864 3.7131 0.5020 -3.4371 1.9271
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1580.2093 -1045.5120 -227.2102 14.8862 6.2961 3.6642 26.8137 -4.3915 6.3278 -443.8308 -293.9100 -222.2739 13.0969 1.4660 -4.1961
0
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164.13135
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
37.8849 72.5063 102.2665 169.1112 189.5023 224.3073 273.8052 280.3524 317.3360 319.0246 357.9219 366.3628 399.2508 444.3503 453.7034 477.0480 540.1139 593.7113 633.1143 685.8240 742.1858 758.8187 803.6044 898.4470 932.1065 999.2700 1022.4864 1069.5666 1077.0977 1091.2453 1105.7836 1106.5080 1146.7042 1157.3422 1175.5138 1193.2883 1213.3385 1224.6846 1237.1718 1259.5284 1311.4631 1383.6260 1444.0549 1465.0885 1471.1976 1485.5764 1503.3277 1557.5991 1559.1424 1567.0204 1574.8267 1583.3238 1630.9978 1635.5009 1636.8471 1640.9049 1651.2096 1659.1364 1669.8333 1840.4296 1887.5933 1953.4243 3177.7473 3201.2563 3209.0010 3223.4900 3233.9733 3259.5079 3266.4060 3289.4978 3292.4016 3296.2397 3297.7093 3319.2478 3328.2804 3335.9693 3406.4014 3789.4841
2.7364 2.8371 2.9140 3.4871 1.6609 1.4004 1.6280 1.4414 2.7701 1.2012 2.9940 2.5569 2.8177 2.8577 2.9026 2.8376 2.7640 3.5378 3.4245 2.2820 2.9399 1.8123 2.4066 2.3133 2.5426 2.0898 1.8765 2.2409 1.3552 1.6743 1.6143 1.5022 1.9735 1.2511 1.7690 1.7668 2.1279 1.9242 2.3909 2.5577 2.3939 2.2598 1.2836 1.4824 1.3611 1.3088 1.3783 1.2599 1.2600 1.3031 1.2445 1.2463 1.0601 1.1044 1.0497 1.0730 1.0572 1.0467 1.2810 4.6324 7.1936 7.9671 1.0837 1.0421 1.0443 1.0383 1.0858 1.0980 1.0982 1.1028 1.1033 1.0946 1.0984 1.0777 1.0852 1.0858 1.1166 1.0758
0.0023 0.0088 0.0180 0.0588 0.0351 0.0415 0.0719 0.0667 0.1644 0.0720 0.2260 0.2022 0.2646 0.3324 0.3520 0.3805 0.4751 0.7347 0.8088 0.6324 0.9541 0.6148 0.9157 1.1002 1.3016 1.2295 1.1559 1.5104 0.9263 1.1747 1.1630 1.0837 1.5290 0.9873 1.4402 1.4823 1.8457 1.7004 2.1561 2.3907 2.4258 2.5489 1.5771 1.8747 1.7357 1.7019 1.8353 1.8009 1.8047 1.8853 1.8184 1.8408 1.6614 1.7405 1.6571 1.7022 1.6983 1.6976 2.1045 9.2447 15.1013 17.9120 6.4476 6.2923 6.3362 6.3564 6.6907 6.8734 6.9034 7.0310 7.0464 7.0071 7.0378 6.9954 7.0825 7.1191 7.6338 9.1019
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0.6883 0.7244 0.7476 0.6099 0.7459 0.7001 0.6064 0.7002 0.5695 0.2265 0.6043 0.4028 0.3316 0.4574 0.7496 0.3350 0.4239 0.0973 0.1406 0.6624 0.1096 0.2244 0.6533 0.3291 0.2219 0.7500 0.6073 0.5242 0.7499 0.5803 0.7499 0.5324 0.5702 0.6831 0.2843 0.5263 0.3355 0.6796 0.6880 0.7032 0.6722 0.5476 0.4040 0.7388 0.6108 0.5703 0.5394 0.5404 0.6131 0.0688 0.6590 0.4173 0.6678 0.7071 0.7482 0.7385 0.7237 0.7447 0.6790 0.5671 0.2280 0.2027 0.2777 0.0877 0.1695 0.0058 0.3081 0.5834 0.7359 0.6818 0.7431 0.2582 0.6365 0.6946 0.5842 0.1669 0.5891 0.2890
0.8154 0.8402 0.8556 0.7577 0.8544 0.8236 0.7549 0.8237 0.7257 0.3694 0.7533 0.5743 0.4981 0.6277 0.8569 0.5019 0.5954 0.1773 0.2465 0.7969 0.1976 0.3665 0.7903 0.4953 0.3632 0.8571 0.7557 0.6879 0.8571 0.7344 0.8571 0.6949 0.7263 0.8117 0.4427 0.6897 0.5024 0.8093 0.8152 0.8257 0.8040 0.7077 0.5755 0.8498 0.7584 0.7263 0.7008 0.7017 0.7602 0.1288 0.7945 0.5889 0.8008 0.8284 0.8559 0.8496 0.8397 0.8537 0.8088 0.7238 0.3713 0.3371 0.4347 0.1612 0.2899 0.0116 0.4710 0.7369 0.8478 0.8108 0.8526 0.4104 0.7779 0.8198 0.7376 0.2861 0.7414 0.4484
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
6 6 7 6 7 6 6 6 6 6 6 6 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 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 1.00783
1477.87693 2017.80485 3159.57913
0.99689 -0.07875 0.00353 0.07876 0.99689 -0.00309 -0.00328 0.00336 0.99999
1
0.05861 0.04292 0.02741
1.22117 0.89441 0.57120
54.51 104.32 147.14 243.31 272.65 322.73 393.94 403.36 456.58 459.01 514.97 527.11 574.43 639.32 652.78 686.37 777.10 854.22 910.91 986.75 1067.84 1091.77 1156.21 1292.66 1341.09 1437.73 1471.13 1538.87 1549.70 1570.06 1590.98 1592.02 1649.85 1665.16 1691.30 1716.88 1745.72 1762.05 1780.01 1812.18 1886.90 1990.73 2077.67 2107.94 2116.73 2137.41 2162.95 2241.04 2243.26 2254.59 2265.82 2278.05 2346.64 2353.12 2355.06 2360.90 2375.72 2387.13 2402.52 2647.97 2715.83 2810.54 4572.07 4605.89 4617.04 4637.88 4652.97 4689.70 4699.63 4732.85 4737.03 4742.55 4744.67 4775.66 4788.65 4799.72 4901.05 5452.22
0.264702
0.276508
0.277452
0.226950
-496.555121
-496.543315
-496.542371
-496.592873
1.693845D-04
MUNgauss
RevisionA2.1
retrievium
16-Nov-2022
GDB_13 Smiles: CC1NC=NC(C)C(C)=C1C=C
RHF
6-31G(d)
(6D,10F)
C1
164.131349
|X|Y|Z|
33.624041 28.732389 13.068089
23.285089
7
|36.858105|
|12.370057|36.858105|
|7.676643|12.994447|53.358707|
|6.325467|7.828770|18.599667|36.858105|
|5.114674|6.226014|11.060745|15.275041|53.358707|
|4.576146|6.122742|9.437125|8.191665|17.764975|36.858105|
|3.435528|4.131492|6.134848|5.372425|10.882478|12.443822|36.858105|
|5.329833|7.437041|8.709393|6.246746|10.225641|12.388317|7.376996|36.858105|
|3.950336|4.839712|5.782465|4.233885|6.871124|7.373247|6.678781|12.568850|36.858105|
|7.551353|12.495272|10.275764|6.222250|8.446348|7.526368|4.969798|14.310894|7.701700|36.858105|
|6.294228|7.602606|6.775218|4.241178|5.732957|4.867786|3.784991|7.730748|6.636845|12.688683|36.858105|
|5.149082|6.113439|5.843758|3.544339|4.661857|3.895344|3.142667|5.419803|4.970195|7.600326|14.428738|36.858105|
|17.523859|8.774291|9.622751|5.775527|6.084444|3.896758|3.020324|4.229586|3.266549|5.495598|4.779352|4.277125|0.500000|
|17.592662|8.732423|7.579576|4.731667|5.631997|3.935746|3.086403|4.829806|3.843162|6.901432|7.104721|5.935285|0.301926|0.500000|
|17.559111|8.757532|9.285447|6.833449|7.830615|4.800518|3.676093|5.384361|4.022472|6.801437|5.510740|4.338003|0.300484|0.301232|0.500000|
|8.923553|17.573625|12.734689|5.775835|6.481701|4.905172|3.532342|5.868942|4.250322|9.038887|7.202611|6.905914|0.214065|0.213714|0.173838|0.500000|
|7.076453|9.394732|25.942668|9.587641|8.252502|5.139473|3.699764|4.811167|3.488784|5.661243|4.223244|3.847588|0.212577|0.145077|0.168680|0.234019|0.500000|
|5.670978|5.991215|12.265680|17.607854|12.958926|5.747960|4.377671|4.665485|3.458224|4.741713|3.546115|3.051877|0.157196|0.119516|0.175770|0.132541|0.235200|0.500000|
|4.214738|5.918397|9.898971|7.477398|12.546005|17.496774|8.952911|9.022667|6.081536|6.655367|4.498893|3.830183|0.103469|0.101144|0.116479|0.141199|0.152164|0.149554|0.500000|
|3.377845|3.841696|5.473075|4.875667|9.685591|8.766953|17.568519|6.621466|6.494009|4.648060|3.684432|3.010546|0.081874|0.085386|0.103679|0.090472|0.093344|0.114892|0.173881|0.500000|
|3.063640|3.699840|5.304774|4.301065|7.731594|8.693607|17.583011|6.634381|7.115494|4.559661|3.663115|3.117475|0.075276|0.078452|0.088698|0.091293|0.090843|0.099619|0.213393|0.299979|0.500000|
|3.125088|3.685230|5.774161|5.226787|10.249218|8.928558|17.585992|5.456834|4.859152|4.104301|3.200867|2.742145|0.078627|0.077315|0.092790|0.088992|0.099749|0.123750|0.217023|0.302743|0.301808|0.500000|
|3.608300|4.140685|5.126972|3.977616|6.692096|6.637553|7.096467|8.812794|17.562683|5.931360|5.239072|4.032155|0.083896|0.097322|0.106380|0.099897|0.087479|0.092756|0.145103|0.222109|0.204448|0.140994|0.500000|
|3.900075|4.611466|5.212881|3.676717|5.618764|5.409954|4.850280|8.776598|17.653381|7.303281|7.976778|5.913086|0.089264|0.110664|0.107788|0.116822|0.089760|0.085643|0.132137|0.134422|0.142122|0.105921|0.302075|0.500000|
|3.379862|4.190933|5.277778|3.823099|6.145734|6.734598|6.695925|8.850156|17.537441|6.011985|5.288916|4.405256|0.080331|0.090839|0.093941|0.106712|0.090077|0.087782|0.171923|0.166341|0.231439|0.138179|0.303074|0.303998|0.500000|
|5.579730|5.824257|5.660822|3.795791|5.281269|4.365553|3.604818|6.614057|6.471234|8.633638|17.666447|9.241418|0.119223|0.182071|0.147027|0.147654|0.099985|0.090641|0.108220|0.101678|0.096834|0.084465|0.153413|0.231664|0.137965|0.500000|
|4.277341|4.642297|4.738046|2.982725|3.957853|3.244434|2.737096|4.301204|4.223566|5.468671|9.108919|17.711828|0.102211|0.140792|0.103339|0.142036|0.088977|0.073255|0.088137|0.074044|0.076096|0.067049|0.099321|0.142773|0.105750|0.221653|0.500000|
|4.863180|6.205933|6.166839|3.575208|4.595202|3.841745|3.063688|5.036339|4.447828|6.851121|9.056808|17.695273|0.117687|0.146494|0.111411|0.220387|0.114946|0.085416|0.110034|0.079560|0.084792|0.075518|0.100316|0.137614|0.115393|0.174030|0.289375|0.500000|
496.404855
-2614.507163
964.090688
-70.938502
-1224.950123
728.130298
-496.819825
2.000836
400FFFFFFFFFFFFB
418CB14337FFFFFA
4124674C3E93E93A
408FB00000000000
4010000000000000
41134FD000000000