GENERAL INFO

Title: 000105085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 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: -398.239707929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0315 -2.5523 -0.0002 6.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3289 -46.1575 -48.9027 -1.1933 -0.0012 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -398.239709766 Eh
Zero-point correction 0.095759 Eh
Thermal correction to Energy 0.102061 Eh
Thermal correction to Enthalpy 0.103005 Eh
Thermal correction to Gibbs Free Energy 0.065514 Eh
Sum of electronic and zero-point Energies -398.143951 Eh
Sum of electronic and thermal Energies -398.137649 Eh
Sum of electronic and thermal Enthalpies -398.136705 Eh
Sum of electronic and thermal Free Energies -398.174196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2669 -1.9031 0.0002 6.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8069 -46.4801 -48.9025 0.2604 -0.0015 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License