GENERAL INFO

Title: 000107879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 8 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: -1396.78976737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.6166 0.7025 0.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7719 -92.6393 -92.6805 1.0056 0.7583 0.1444

JOB |

Energies

Energy Value Units
SCF Done: -1396.78975247 Eh
Zero-point correction 0.022298 Eh
Thermal correction to Energy 0.035024 Eh
Thermal correction to Enthalpy 0.035968 Eh
Thermal correction to Gibbs Free Energy -0.021019 Eh
Sum of electronic and zero-point Energies -1396.767454 Eh
Sum of electronic and thermal Energies -1396.754729 Eh
Sum of electronic and thermal Enthalpies -1396.753785 Eh
Sum of electronic and thermal Free Energies -1396.810772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.7261 -0.0009 0.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7674 -92.7695 -92.5194 -0.0018 1.3654 0.0034

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