GENERAL INFO

Title: 000074315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 N 2 O 4
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: -488.373685665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0251 0.0000 0.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1632 -46.6629 -46.5740 -0.0002 -0.6657 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -488.373704699 Eh
Zero-point correction 0.077428 Eh
Thermal correction to Energy 0.085888 Eh
Thermal correction to Enthalpy 0.086832 Eh
Thermal correction to Gibbs Free Energy 0.044296 Eh
Sum of electronic and zero-point Energies -488.296277 Eh
Sum of electronic and thermal Energies -488.287817 Eh
Sum of electronic and thermal Enthalpies -488.286873 Eh
Sum of electronic and thermal Free Energies -488.329409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0251 0.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8041 -46.9325 -46.6517 -0.9405 -0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License