GENERAL INFO

Title: 000024682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16623
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.214197402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7120 -33.7123 -26.6540 -0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -623.214199247 Eh
Zero-point correction 0.008253 Eh
Thermal correction to Energy 0.012436 Eh
Thermal correction to Enthalpy 0.013380 Eh
Thermal correction to Gibbs Free Energy -0.018933 Eh
Sum of electronic and zero-point Energies -623.205946 Eh
Sum of electronic and thermal Energies -623.201763 Eh
Sum of electronic and thermal Enthalpies -623.200819 Eh
Sum of electronic and thermal Free Energies -623.233132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 -0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7123 -33.7119 -26.6541 0.0001 0.0000 0.0000

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