GENERAL INFO

Title: 000070734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 2
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: -452.228583966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1273 0.0000 0.0014 2.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1647 -44.8036 -51.5422 0.0004 -0.0029 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -452.228583964 Eh
Zero-point correction 0.088012 Eh
Thermal correction to Energy 0.094940 Eh
Thermal correction to Enthalpy 0.095884 Eh
Thermal correction to Gibbs Free Energy 0.055956 Eh
Sum of electronic and zero-point Energies -452.140572 Eh
Sum of electronic and thermal Energies -452.133644 Eh
Sum of electronic and thermal Enthalpies -452.132700 Eh
Sum of electronic and thermal Free Energies -452.172628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1273 0.0000 0.0014 2.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8744 -44.8036 -51.5422 0.0000 -0.0028 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License