GENERAL INFO

Title: 000247279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4
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: -873.737996268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2154 4.2383 3.1748 7.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4155 -101.7889 -106.9545 -22.8441 -15.5646 -0.3422

JOB |

Energies

Energy Value Units
SCF Done: -873.738005114 Eh
Zero-point correction 0.225907 Eh
Thermal correction to Energy 0.242358 Eh
Thermal correction to Enthalpy 0.243302 Eh
Thermal correction to Gibbs Free Energy 0.178960 Eh
Sum of electronic and zero-point Energies -873.512098 Eh
Sum of electronic and thermal Energies -873.495647 Eh
Sum of electronic and thermal Enthalpies -873.494703 Eh
Sum of electronic and thermal Free Energies -873.559045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6439 4.8351 0.0976 7.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9438 -97.9637 -105.0204 -26.7699 -0.2696 0.5099

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