GENERAL INFO
Title:
000124923
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90534
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 13 N 5 O 5
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:
-1113.56171471
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3832
6.1391
3.5782
8.9147
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.0495
-145.9366
-123.0114
-1.4584
8.9794
6.5861
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1113.56168522
Eh
Zero-point correction
0.258937
Eh
Thermal correction to Energy
0.277673
Eh
Thermal correction to Enthalpy
0.278617
Eh
Thermal correction to Gibbs Free Energy
0.210997
Eh
Sum of electronic and zero-point Energies
-1113.302749
Eh
Sum of electronic and thermal Energies
-1113.284013
Eh
Sum of electronic and thermal Enthalpies
-1113.283068
Eh
Sum of electronic and thermal Free Energies
-1113.350688
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2924
36.9442
53.9392
77.9480
95.7902
100.7850
106.0013
155.5650
167.2181
188.6715
237.0660
245.2901
274.4275
280.2087
297.7348
298.8281
323.7258
345.0241
354.7563
369.0991
403.1416
416.3637
438.4549
481.2162
500.8824
531.7448
558.3326
601.1266
610.4215
617.5612
624.2929
656.6887
676.7892
689.8904
718.9656
740.5411
754.7790
760.5770
777.4943
784.5880
804.6381
834.5893
857.8247
872.9283
883.0102
928.7384
956.2671
979.0541
984.2430
1004.1959
1013.7278
1025.6936
1035.8104
1054.8492
1071.9414
1081.6014
1107.6132
1144.0806
1165.9569
1174.6660
1182.9424
1203.1092
1205.4185
1215.0382
1246.8470
1255.7132
1276.4848
1282.0807
1296.6423
1308.8531
1311.6595
1326.1853
1329.8381
1333.6609
1350.6106
1367.0612
1384.5322
1389.4151
1419.7354
1425.3227
1457.4512
1477.3124
1508.7924
1557.0371
1619.8420
1666.8111
2942.6735
2965.6080
2980.9050
3041.3219
3064.5703
3077.2500
3237.6129
3272.9459
3275.6343
3417.1679
3495.5045
3554.5183
3583.3114
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.2690
-6.5367
2.9962
8.9145
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.3498
-144.6248
-124.3392
-2.0998
-8.2150
-8.8348
Report data
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