GENERAL INFO

Title: 000001084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 3 S 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1021.21655491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1087 -0.0005 -0.0010 3.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5735 -60.2787 -60.2561 0.0126 -0.0282 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1021.21654872 Eh
Zero-point correction 0.009550 Eh
Thermal correction to Energy 0.015191 Eh
Thermal correction to Enthalpy 0.016135 Eh
Thermal correction to Gibbs Free Energy -0.020392 Eh
Sum of electronic and zero-point Energies -1021.206999 Eh
Sum of electronic and thermal Energies -1021.201358 Eh
Sum of electronic and thermal Enthalpies -1021.200413 Eh
Sum of electronic and thermal Free Energies -1021.236940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2539 -0.0033 0.0024 0.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5743 -60.2788 -60.2559 -0.0123 0.0155 0.0004

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