GENERAL INFO

Title: 000000491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 6 S 3
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: -1644.56529374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0068 0.0951 0.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4134 -96.0765 -96.3705 -0.0251 -0.0645 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1644.56529420 Eh
Zero-point correction 0.018964 Eh
Thermal correction to Energy 0.030444 Eh
Thermal correction to Enthalpy 0.031388 Eh
Thermal correction to Gibbs Free Energy -0.021210 Eh
Sum of electronic and zero-point Energies -1644.546330 Eh
Sum of electronic and thermal Energies -1644.534851 Eh
Sum of electronic and thermal Enthalpies -1644.533906 Eh
Sum of electronic and thermal Free Energies -1644.586504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.6688 0.0050 0.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4136 -96.4168 -96.0757 -0.0019 0.0000 0.0061

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