GENERAL INFO

Title: 000001099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 3 S 1
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.192459764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0625 -1.8637 1.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7946 -49.5687 -34.1174 -0.0003 0.0007 0.1899

JOB |

Energies

Energy Value Units
SCF Done: -623.192458817 Eh
Zero-point correction 0.006828 Eh
Thermal correction to Energy 0.011203 Eh
Thermal correction to Enthalpy 0.012147 Eh
Thermal correction to Gibbs Free Energy -0.020566 Eh
Sum of electronic and zero-point Energies -623.185631 Eh
Sum of electronic and thermal Energies -623.181256 Eh
Sum of electronic and thermal Enthalpies -623.180312 Eh
Sum of electronic and thermal Free Energies -623.213025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0444 2.7421 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7947 -49.5711 -34.5359 0.0000 0.0000 0.0090

Report data Creative Commons License
This HTML file Creative Commons License