GENERAL INFO
Title:
000119555
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90163
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 N 4 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-834.135430771
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2869
3.5850
-0.9558
7.3001
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.9937
-97.8379
-105.7815
11.8434
5.9528
0.7802
JOB
|
Energies
Energy
Value
Units
SCF Done:
-834.135419737
Eh
Zero-point correction
0.262626
Eh
Thermal correction to Energy
0.279961
Eh
Thermal correction to Enthalpy
0.280905
Eh
Thermal correction to Gibbs Free Energy
0.215838
Eh
Sum of electronic and zero-point Energies
-833.872794
Eh
Sum of electronic and thermal Energies
-833.855459
Eh
Sum of electronic and thermal Enthalpies
-833.854515
Eh
Sum of electronic and thermal Free Energies
-833.919582
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.8167
31.8455
45.3101
53.7003
92.6671
106.8512
145.9254
146.7768
158.3931
182.7577
192.0278
224.4049
234.7172
285.4572
293.9190
317.5686
331.5264
352.0645
412.4116
440.3927
472.3958
498.0648
515.2813
537.4505
548.3701
619.7074
631.1300
700.9760
704.3534
728.4669
750.8274
765.5717
780.5611
805.1983
830.7515
865.0322
882.2748
916.4829
954.0412
999.9493
1019.0529
1027.8704
1057.6179
1059.0980
1070.2127
1090.0762
1103.6652
1111.0733
1116.8311
1141.1475
1149.7894
1158.4484
1163.4963
1210.2888
1231.8363
1262.5569
1281.5120
1305.1921
1310.4641
1336.5470
1347.3352
1351.1593
1359.3106
1360.6717
1368.1587
1389.1490
1392.4885
1396.7929
1416.9046
1418.1392
1447.0380
1458.4860
1463.4782
1469.1799
1473.6942
1480.1214
1486.1036
2890.3648
2979.3691
2985.3167
3027.1219
3037.8910
3042.3116
3046.4880
3055.2222
3061.5581
3071.6036
3096.7945
3104.3325
3110.3108
3229.4841
3254.1418
3423.8279
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2970
3.5794
0.9068
7.2998
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.5820
-97.4807
-105.2922
-11.4897
6.0285
-1.8893
Report data
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