GENERAL INFO

Title: 000061150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45053
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: -488.273135754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -3.0974 3.0200 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6717 -46.2919 -45.6311 0.1472 0.2182 -4.4771

JOB |

Energies

Energy Value Units
SCF Done: -488.273154587 Eh
Zero-point correction 0.076499 Eh
Thermal correction to Energy 0.084726 Eh
Thermal correction to Enthalpy 0.085670 Eh
Thermal correction to Gibbs Free Energy 0.041604 Eh
Sum of electronic and zero-point Energies -488.196656 Eh
Sum of electronic and thermal Energies -488.188429 Eh
Sum of electronic and thermal Enthalpies -488.187484 Eh
Sum of electronic and thermal Free Energies -488.231550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 2.9119 -3.1993 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6913 -47.0278 -45.2616 0.0282 0.0445 -4.2000

Report data Creative Commons License
This HTML file Creative Commons License