GENERAL INFO

Title: 000225852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O5
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: -947.775573633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7446 0.0446 -0.0739 0.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1137 -114.9696 -117.3164 2.6127 3.2320 1.1519

JOB |

Energies

Energy Value Units
SCF Done: -947.775566508 Eh
Zero-point correction 0.210417 Eh
Thermal correction to Energy 0.226183 Eh
Thermal correction to Enthalpy 0.227127 Eh
Thermal correction to Gibbs Free Energy 0.164891 Eh
Sum of electronic and zero-point Energies -947.565150 Eh
Sum of electronic and thermal Energies -947.549383 Eh
Sum of electronic and thermal Enthalpies -947.548439 Eh
Sum of electronic and thermal Free Energies -947.610675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7379 -0.0195 -0.1336 0.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9627 -114.1170 -117.3279 4.0443 3.5039 0.8553

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