GENERAL INFO

Title: 000001117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 4 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: -698.329578408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0001 0.0003 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9135 -51.9132 -51.9122 0.0011 -0.0006 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -698.329541703 Eh
Zero-point correction 0.011154 Eh
Thermal correction to Energy 0.016102 Eh
Thermal correction to Enthalpy 0.017046 Eh
Thermal correction to Gibbs Free Energy -0.017224 Eh
Sum of electronic and zero-point Energies -698.318388 Eh
Sum of electronic and thermal Energies -698.313439 Eh
Sum of electronic and thermal Enthalpies -698.312495 Eh
Sum of electronic and thermal Free Energies -698.346766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0005 -0.0003 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9145 -51.9130 -51.9115 -0.0001 -0.0002 0.0001

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