GENERAL INFO

Title: 000263837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O8
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: -1173.02257261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7770 -3.7639 -1.1345 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1503 -122.7747 -126.9877 -2.6462 3.3378 -0.0859

JOB |

Energies

Energy Value Units
SCF Done: -1173.02257415 Eh
Zero-point correction 0.216282 Eh
Thermal correction to Energy 0.236596 Eh
Thermal correction to Enthalpy 0.237540 Eh
Thermal correction to Gibbs Free Energy 0.166244 Eh
Sum of electronic and zero-point Energies -1172.806292 Eh
Sum of electronic and thermal Energies -1172.785979 Eh
Sum of electronic and thermal Enthalpies -1172.785034 Eh
Sum of electronic and thermal Free Energies -1172.856330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7887 3.8770 -0.5975 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3693 -122.7736 -126.4170 -2.6155 -3.8735 0.0080

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