GENERAL INFO
Title:
000289639
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183237
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C8H8N2O4
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:
-719.214148357
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8141
-0.1656
-4.3312
5.7735
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.7922
-82.5377
-83.6273
0.8774
-12.1674
3.7871
JOB
|
Energies
Energy
Value
Units
SCF Done:
-719.214153851
Eh
Zero-point correction
0.160875
Eh
Thermal correction to Energy
0.172560
Eh
Thermal correction to Enthalpy
0.173504
Eh
Thermal correction to Gibbs Free Energy
0.121879
Eh
Sum of electronic and zero-point Energies
-719.053279
Eh
Sum of electronic and thermal Energies
-719.041594
Eh
Sum of electronic and thermal Enthalpies
-719.040650
Eh
Sum of electronic and thermal Free Energies
-719.092275
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.1379
58.9727
88.5051
144.4929
171.0701
177.6804
205.2155
245.1010
330.6001
377.2411
411.9986
448.5788
503.5232
516.5208
555.6235
601.8063
631.8899
658.9116
683.7348
703.7351
744.6340
770.2167
776.4767
804.3953
840.1242
887.4846
911.0809
933.1191
941.5173
983.8542
1011.5093
1051.9492
1081.7878
1104.2471
1158.1526
1190.7804
1200.1763
1211.6558
1255.6526
1285.0657
1303.9339
1326.7336
1338.2816
1359.6742
1382.2218
1420.8846
1469.5191
1483.8485
1604.4599
1643.9849
1670.9762
1707.3723
2999.2487
3026.5066
3036.1736
3105.7857
3126.6855
3177.6579
3218.5912
3522.3217
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8566
1.8488
3.8782
5.7734
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.1578
-85.6181
-81.3409
-6.0109
-10.1385
-2.7755
Report data
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