Version2.5
2023-01-07T12:33:37Z
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: C=C1N=CNC2C3C4C1C2CN34
RHF
6-31G(d)
(6D,7F)
C=C1N=CNC2C3C4C1C2CN34
C1[X(C9H11N3)]
63
C1
202
C=C1N=CNC2C3C4C1C2CN34
C=C1N=CNC2C3C1C1C2N1C3
C=C1N=CNC2C3CN4C2C4C13
InChIKey=JLKAMIDHPPHMRI-UHFFFAOYSA-N
InChI=1S/C9H11N3/c1-4-6-5-2-12-8(6)9(12)7(5)11-3-10-4/h3,5-9H,1-2H2,(H,10,11)
InChI=1/C9H11N3/c1-4-6-5-2-12-8(6)9(12)7(5)11-3-10-4/h3,5-9H,1-2H2,(H,10,11)/f/h11H
C=C1N=CNC2C3C4C1C2CN34
C01[X(C9H11N3)]
63
C1
202
C=C1N=CNC2C3C4C1C2CN34
C[C@@H]1NCN[C@H]2[C@H]3[C@@H]1[C@H]1[C@@H]2[N@]1C3
C[C@@H]1NCN[C@H]2[C@@H]3C[N@@]4[C@H]2[C@@H]4[C@H]13
InChIKey=QAXZHZYYPKVTPV-BCPPEQFHSA-N
InChI=1S/C9H15N3/c1-4-6-5-2-12-8(6)9(12)7(5)11-3-10-4/h4-11H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,12-/m0/s1
InChI=1/C9H15N3/c1-4-6-5-2-12-8(6)9(12)7(5)11-3-10-4/h4-11H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,12-/m0/s1
5.100643433927D+02
-2.651070567843D+03
729.8420693366
-510.4803433
1-A
1572.8120
43
159
202
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.58877 -15.56095 -15.53228 -11.31230 -11.28036 -11.25567 -11.25544 -11.25466 -11.25374 -11.23777 -11.23702 -11.20085 -1.33088 -1.27895 -1.19542 -1.08891 -1.03131 -0.99481 -0.97818 -0.85413 -0.79905 -0.79100 -0.78262 -0.74484 -0.72701 -0.71194 -0.64390 -0.63196 -0.61189 -0.58639 -0.57766 -0.56365 -0.53509 -0.52920 -0.51540 -0.49460 -0.48807 -0.45803 -0.44369 -0.39943 -0.38319 -0.37477 -0.30355
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.15304 0.20573 0.24239 0.25719 0.26988 0.27844 0.28747 0.30508 0.30715 0.31334 0.31992 0.32508 0.33592 0.35124 0.35728 0.36976 0.39402 0.41073 0.42272 0.44314 0.46384 0.47030 0.49392 0.50508 0.53030 0.54821 0.57676 0.61511 0.71330 0.73020 0.75554 0.77050 0.77719 0.80704 0.81402 0.81834 0.85578 0.86100 0.86858 0.87399 0.87970 0.90030 0.91039 0.91731 0.92822 0.93775 0.96250 1.00000 1.01998 1.04998 1.06571 1.06609 1.07841 1.09623 1.10695 1.11727 1.12526 1.13632 1.14537 1.15458 1.16096 1.18089 1.18219 1.19440 1.19702 1.21218 1.24321 1.26158 1.29087 1.29599 1.31954 1.36906 1.37676 1.42019 1.43075 1.49581 1.53064 1.53519 1.58210 1.61113 1.64596 1.67268 1.67946 1.69366 1.73893 1.76347 1.79132 1.79810 1.84938 1.86844 1.90481 1.97377 1.98785 2.01217 2.05080 2.07721 2.09983 2.11303 2.16071 2.18026 2.19813 2.20971 2.22074 2.24529 2.29746 2.31935 2.34239 2.37623 2.38501 2.40065 2.42872 2.43902 2.45452 2.47279 2.48804 2.51505 2.55197 2.56865 2.60791 2.61124 2.65780 2.68159 2.71020 2.76140 2.79813 2.82309 2.84647 2.85213 2.86618 2.89628 2.90976 2.94524 2.95902 3.01524 3.02563 3.06351 3.09144 3.10969 3.13850 3.15267 3.23170 3.24381 3.26725 3.28035 3.34938 3.51607 3.68532 4.35267 4.54908 4.55826 4.63325 4.67451 4.72271 4.80561 4.91685 4.95644 5.05427 5.16898 5.19792
12.42435
1.4835 2.2196 1.3666
2.9992
|XX|YY|ZZ|XY|XZ|YZ|
-81.7646 -59.4343 -71.3653 2.3810 3.1414 -2.1370
|XX|YY|ZZ|XY|XZ|YZ|
-10.9099 11.4204 -0.5106 2.3810 3.1414 -2.1370
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
0.3395 29.5879 -2.6130 -4.6089 8.2316 16.4743 5.7669 1.7372 0.5484 -2.6010
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1225.2857 -574.0236 -275.4640 26.4881 28.8311 -16.3775 -7.3421 -0.2863 0.8640 -286.9287 -257.4607 -166.1865 -11.5273 5.2337 1.5522
0
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161.09530
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
76.7782 167.9443 266.6062 342.4167 374.0195 417.0312 469.5658 483.3421 535.5255 554.8372 637.1875 708.2925 759.1701 829.8868 837.7579 879.8710 890.4372 912.8060 952.6930 983.1003 991.5966 1017.8372 1039.8740 1042.0920 1045.3225 1067.8975 1096.4575 1104.8590 1120.9715 1147.9859 1183.1969 1193.2876 1215.8246 1307.1962 1320.6894 1327.9872 1349.0975 1359.5180 1400.7658 1417.9985 1435.1200 1458.4412 1468.4269 1492.7649 1533.4988 1553.6158 1589.5311 1616.5091 1667.6984 1695.7686 1856.9089 1916.9567 3239.4857 3246.4103 3255.2035 3287.3265 3319.3742 3320.3706 3350.2870 3371.7304 3390.9744 3435.2512 3861.2299
4.1156 3.9530 3.6789 3.2040 4.3185 4.1555 2.6821 1.9812 1.7812 2.9706 4.6967 3.6253 4.4408 1.4522 2.8961 2.3149 3.3533 5.4712 3.5244 4.1201 2.1702 3.2801 2.8302 1.7910 1.5224 2.3857 1.7240 1.5987 1.9070 1.4959 1.6560 2.2947 1.3246 1.2947 1.9307 1.6126 2.3510 1.8877 1.3875 1.8215 2.7096 1.6501 1.2989 1.6997 1.7552 1.8923 1.3250 1.3143 1.1124 1.4683 4.7704 7.5858 1.0657 1.0850 1.0832 1.1091 1.0907 1.0910 1.0629 1.0925 1.0968 1.1176 1.0781
0.0143 0.0657 0.1541 0.2213 0.3559 0.4258 0.3484 0.2727 0.3010 0.5388 1.1235 1.0716 1.5080 0.5893 1.1976 1.0559 1.5665 2.6859 1.8847 2.3461 1.2572 2.0022 1.8031 1.1459 0.9801 1.6030 1.2211 1.1498 1.4118 1.1615 1.3659 1.9251 1.1537 1.3035 1.9841 1.6756 2.5211 2.0557 1.6040 2.1579 3.2880 2.0679 1.6502 2.2315 2.4319 2.6911 1.9724 2.0235 1.8229 2.4878 9.6913 16.4240 6.5893 6.7371 6.7628 7.0618 7.0805 7.0868 7.0292 7.3177 7.4309 7.7705 9.4706
1.1321 1.1395 2.8306 17.2264 3.2763 0.5012 94.3123 33.0622 33.9724 4.1991 4.0550 2.0415 2.4734 2.2516 2.8733 42.4869 0.0740 15.5221 5.2572 1.4695 6.4123 7.9368 2.2951 7.9328 57.7479 13.7759 2.6167 2.9358 11.0343 1.8403 1.3522 10.7914 0.8957 16.8868 18.6157 10.2442 10.1082 75.2051 1.9728 2.4489 37.7830 5.4097 5.6278 5.1336 29.5707 31.3413 13.3227 3.4081 7.1490 138.3495 49.8811 444.9304 29.3790 25.9387 61.3287 38.7186 57.5904 24.4649 8.7973 18.8055 16.9810 12.6597 36.9460
4.8727 3.6097 3.4349 2.5048 5.2009 5.3171 2.1590 1.0677 1.9612 1.5945 16.3751 3.9051 4.6570 3.8418 4.9892 6.9010 2.0001 0.7275 2.8322 6.6065 4.5296 4.7910 9.1468 3.9724 6.4261 2.3634 3.4509 5.8806 4.8458 5.2718 8.1832 8.5724 0.9282 8.2835 2.7672 6.1352 1.9372 9.3239 0.7446 4.9420 2.9381 3.9968 14.0792 17.9818 2.3686 8.6020 15.7046 39.9449 11.0047 5.8410 149.1756 97.8597 45.0311 28.3499 158.0454 91.3777 132.4128 90.2850 94.6927 97.7864 126.8362 90.3758 120.5620
0.6784 0.7437 0.7304 0.6601 0.5498 0.6126 0.4820 0.4647 0.7063 0.7496 0.0996 0.7275 0.2909 0.6249 0.7089 0.6049 0.6634 0.5731 0.1369 0.6925 0.7375 0.3059 0.0302 0.2517 0.6938 0.4956 0.7475 0.2767 0.4280 0.6885 0.7467 0.6571 0.5567 0.6979 0.7219 0.4528 0.7459 0.6154 0.7000 0.5810 0.3406 0.3360 0.5721 0.4582 0.2242 0.2797 0.3585 0.4123 0.5924 0.7319 0.2517 0.2877 0.2736 0.4229 0.2237 0.7488 0.3674 0.2104 0.1160 0.4547 0.1719 0.7178 0.2742
0.8084 0.8530 0.8442 0.7953 0.7095 0.7598 0.6505 0.6345 0.8279 0.8569 0.1811 0.8423 0.4507 0.7692 0.8297 0.7538 0.7976 0.7286 0.2408 0.8183 0.8489 0.4685 0.0586 0.4022 0.8192 0.6627 0.8555 0.4334 0.5994 0.8155 0.8550 0.7931 0.7152 0.8220 0.8385 0.6233 0.8545 0.7619 0.8235 0.7350 0.5082 0.5030 0.7278 0.6284 0.3663 0.4371 0.5278 0.5838 0.7441 0.8452 0.4022 0.4469 0.4296 0.5944 0.3656 0.8563 0.5374 0.3477 0.2078 0.6251 0.2934 0.8357 0.4304
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
6 6 7 6 7 6 6 6 6 6 6 7 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 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1068.71579 1692.23754 2222.04208
0.99952 0.02878 0.01177 -0.02857 0.99944 -0.01762 -0.01228 0.01728 0.99978
1
0.08104 0.05118 0.03898
1.68870 1.06648 0.81220
110.47 241.63 383.59 492.66 538.13 600.01 675.60 695.42 770.50 798.29 916.77 1019.07 1092.28 1194.02 1205.35 1265.94 1281.14 1313.32 1370.71 1414.46 1426.69 1464.44 1496.15 1499.34 1503.99 1536.47 1577.56 1589.65 1612.83 1651.70 1702.36 1716.87 1749.30 1880.76 1900.18 1910.68 1941.05 1956.04 2015.39 2040.18 2064.82 2098.37 2112.74 2147.76 2206.36 2235.31 2286.98 2325.80 2399.45 2439.83 2671.68 2758.07 4660.90 4670.86 4683.51 4729.73 4775.84 4777.27 4820.32 4851.17 4878.86 4942.56 5555.45
0.210030
0.217762
0.218706
0.177027
-510.270313
-510.262581
-510.261637
-510.303316
1.397921D-04
MUNgauss
RevisionA2.1
retrievium
07-Jan-2023
GDB_13 Smiles: C=C1N=CNC2C3C4C1C2CN34
RHF
6-31G(d)
(6D,10F)
C1
161.095297
|X|Y|Z|
29.058983 22.641671 14.687588
21.300009
11
|36.858105|
|14.367364|36.858105|
|8.190519|13.573406|53.358707|
|5.450857|8.003296|20.629455|36.858105|
|4.445523|6.295048|10.787134|13.923010|53.358707|
|4.323680|6.093879|8.308493|7.577086|17.951024|36.858105|
|4.141362|5.667971|7.401365|6.029874|10.317624|12.492542|36.858105|
|5.300921|7.379951|8.087865|5.572527|7.963276|7.879112|12.925464|36.858105|
|7.766821|12.596961|10.085342|6.260369|8.534822|7.880259|7.819098|12.478881|36.858105|
|5.200935|7.250011|7.950537|5.979431|10.193555|12.404534|8.364459|8.382905|12.350611|36.858105|
|4.031335|5.023730|5.691181|4.252139|6.997641|8.170875|8.173367|8.152606|8.127855|12.421212|36.858105|
|3.959474|5.031458|5.899658|4.403785|7.003302|7.879731|13.088295|13.053812|7.859571|8.278173|12.945447|53.358707|
|17.745701|9.133151|10.271693|5.094669|5.444970|3.698119|3.524736|4.242439|5.533093|4.163699|3.320888|4.489301|0.500000|
|17.732226|9.065289|7.792606|4.296088|5.134190|3.876396|3.795987|4.962935|7.141859|4.892378|4.037401|5.273852|0.287807|0.500000|
|4.451339|5.744915|13.068056|17.638843|12.781057|5.638508|4.777363|4.354484|4.634848|4.511745|3.467419|4.920508|0.123120|0.100018|0.500000|
|3.642080|4.779542|8.121258|9.603605|26.062738|9.245925|6.293446|4.725590|4.763887|5.634434|4.345983|6.008273|0.093998|0.087751|0.244971|0.500000|
|3.516014|4.572268|6.305995|5.709859|12.769211|17.582902|8.783353|5.766452|5.638165|8.792266|7.391211|9.043947|0.085884|0.089983|0.131004|0.239282|0.500000|
|3.517366|4.563845|6.372604|5.328584|8.754844|8.328525|17.728748|8.427459|5.553941|5.731478|5.832332|11.895988|0.086313|0.089616|0.126463|0.166182|0.197674|0.500000|
|5.018011|6.333685|7.197675|4.774840|6.367991|5.586718|8.451682|17.746339|8.330066|5.740058|5.823840|11.910837|0.114858|0.132564|0.109303|0.110258|0.123236|0.197862|0.500000|
|7.672045|9.063265|7.595204|4.696696|6.348707|5.664530|5.790308|8.871069|17.576323|8.824299|7.475802|9.181737|0.148806|0.237025|0.103474|0.104812|0.125541|0.123538|0.198919|0.500000|
|4.996934|6.386300|7.207163|5.402253|8.911397|8.508415|5.763251|5.765303|8.461315|17.639660|8.447822|7.801541|0.113842|0.132383|0.117581|0.143112|0.202536|0.122602|0.122572|0.201084|0.500000|
|3.336446|4.035522|4.865583|3.778981|6.435815|7.266464|6.781370|5.869362|5.690962|8.626650|17.574853|12.308694|0.079073|0.092242|0.088507|0.117180|0.220919|0.148692|0.126724|0.146795|0.197445|0.500000|
|3.984374|4.641389|5.070312|3.627391|5.599724|5.713655|5.872541|6.743801|7.230530|8.640434|17.592195|12.303234|0.090588|0.116858|0.083899|0.098335|0.145816|0.126715|0.147908|0.223720|0.197501|0.300737|0.500000|
510.064010
-2651.070310
971.379499
-70.695663
-1240.322464
729.842122
-510.480342
2.000816
4087FFFFFFFFFFFC
41ADC1BC90000000
41462503653594D6
41027D8000000000
4037000000000001
41B7A3AD73FFFFFF