GENERAL INFO

Title: 000291654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O4
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: -833.275147912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8831 -1.1727 0.0006 3.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7888 -86.1458 -95.9752 1.8130 0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -833.275170469 Eh
Zero-point correction 0.176083 Eh
Thermal correction to Energy 0.189735 Eh
Thermal correction to Enthalpy 0.190679 Eh
Thermal correction to Gibbs Free Energy 0.135496 Eh
Sum of electronic and zero-point Energies -833.099087 Eh
Sum of electronic and thermal Energies -833.085435 Eh
Sum of electronic and thermal Enthalpies -833.084491 Eh
Sum of electronic and thermal Free Energies -833.139675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8522 1.2456 0.0006 3.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7378 -86.1291 -95.9752 0.4717 -0.0016 0.0000

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