GENERAL INFO

Title: 000165633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 6 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -848.512820353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8364 -0.0001 -0.0003 2.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0391 -42.7584 -48.6620 0.0002 -0.0001 -2.7208

JOB |

Energies

Energy Value Units
SCF Done: -848.512837323 Eh
Zero-point correction 0.015149 Eh
Thermal correction to Energy 0.024043 Eh
Thermal correction to Enthalpy 0.024987 Eh
Thermal correction to Gibbs Free Energy -0.024620 Eh
Sum of electronic and zero-point Energies -848.497688 Eh
Sum of electronic and thermal Energies -848.488794 Eh
Sum of electronic and thermal Enthalpies -848.487850 Eh
Sum of electronic and thermal Free Energies -848.537457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8365 -0.0003 -0.0001 2.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6680 -48.9647 -42.4555 0.0001 0.0000 -2.3503

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