GENERAL INFO

Title: 000258443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O4
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: -910.494970692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0453 -7.5067 0.6700 7.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4949 -111.8002 -109.0217 2.3151 -17.0069 0.8581

JOB |

Energies

Energy Value Units
SCF Done: -910.494900467 Eh
Zero-point correction 0.208888 Eh
Thermal correction to Energy 0.224664 Eh
Thermal correction to Enthalpy 0.225609 Eh
Thermal correction to Gibbs Free Energy 0.162094 Eh
Sum of electronic and zero-point Energies -910.286013 Eh
Sum of electronic and thermal Energies -910.270236 Eh
Sum of electronic and thermal Enthalpies -910.269292 Eh
Sum of electronic and thermal Free Energies -910.332806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8609 -7.0007 1.9449 7.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8450 -113.8273 -104.8882 -10.9533 -9.2723 1.7858

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