GENERAL INFO
Title:
000108341
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86060
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 4 H 2 N 8 O 10
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:
-1341.91398643
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0021
0.0032
3.7036
3.7036
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.4238
-145.9295
-123.9534
3.9816
-0.0178
0.0241
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1341.91390670
Eh
Zero-point correction
0.117541
Eh
Thermal correction to Energy
0.136826
Eh
Thermal correction to Enthalpy
0.137770
Eh
Thermal correction to Gibbs Free Energy
0.067516
Eh
Sum of electronic and zero-point Energies
-1341.796366
Eh
Sum of electronic and thermal Energies
-1341.777081
Eh
Sum of electronic and thermal Enthalpies
-1341.776137
Eh
Sum of electronic and thermal Free Energies
-1341.846391
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.6751
53.7791
54.2042
58.6780
67.5840
74.2464
80.8678
85.3338
104.3816
141.2687
148.3960
154.5341
183.3526
199.2271
203.8539
269.6120
284.2906
293.5394
313.9182
380.4694
407.9991
409.2856
467.4153
474.4665
509.6396
609.0859
631.5465
647.8198
651.5471
656.9475
668.8821
672.4379
680.7173
703.6365
711.2486
722.3287
738.2971
744.6730
768.3961
801.1183
860.9753
943.6300
968.5838
1002.8471
1028.7815
1046.8610
1094.3997
1107.8260
1133.9598
1144.2579
1153.4148
1171.6845
1173.0643
1187.7594
1262.9743
1277.0190
1334.9710
1339.7361
1459.2990
1459.7803
1490.6909
1491.2922
1726.4416
1733.7386
3067.1517
3075.5779
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0014
-0.0002
3.7034
3.7034
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.9444
-143.4103
-124.1788
1.7969
-0.0056
0.0010
Report data
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