GENERAL INFO

Title: 000257487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161809
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: -873.829561242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0722 -1.5891 0.0028 2.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4356 -107.6305 -107.8725 -21.4166 0.0403 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -873.829556640 Eh
Zero-point correction 0.224695 Eh
Thermal correction to Energy 0.241300 Eh
Thermal correction to Enthalpy 0.242245 Eh
Thermal correction to Gibbs Free Energy 0.178545 Eh
Sum of electronic and zero-point Energies -873.604862 Eh
Sum of electronic and thermal Energies -873.588256 Eh
Sum of electronic and thermal Enthalpies -873.587312 Eh
Sum of electronic and thermal Free Energies -873.651011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0808 -1.5778 0.0002 2.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1424 -107.8862 -107.8724 21.3080 -0.0005 0.0008

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