GENERAL INFO

Title: 000190212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 6 S 5
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: -2440.58090294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.8717 -0.0001 0.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.1615 -122.8164 -123.2380 0.0002 -3.2856 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2440.58091497 Eh
Zero-point correction 0.021098 Eh
Thermal correction to Energy 0.036651 Eh
Thermal correction to Enthalpy 0.037595 Eh
Thermal correction to Gibbs Free Energy -0.027721 Eh
Sum of electronic and zero-point Energies -2440.559817 Eh
Sum of electronic and thermal Energies -2440.544264 Eh
Sum of electronic and thermal Enthalpies -2440.543320 Eh
Sum of electronic and thermal Free Energies -2440.608636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 1.4930 1.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.2335 -123.1660 -122.9694 -1.1087 -0.0003 0.0000

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