GENERAL INFO

Title: 000001119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 2 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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -548.170234792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4272 0.0000 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2373 -22.8256 -21.4058 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -548.170234793 Eh
Zero-point correction 0.004927 Eh
Thermal correction to Energy 0.008204 Eh
Thermal correction to Enthalpy 0.009148 Eh
Thermal correction to Gibbs Free Energy -0.019712 Eh
Sum of electronic and zero-point Energies -548.165308 Eh
Sum of electronic and thermal Energies -548.162031 Eh
Sum of electronic and thermal Enthalpies -548.161087 Eh
Sum of electronic and thermal Free Energies -548.189947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.4272 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4058 -29.2373 -23.5379 0.0000 0.0000 0.0000

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