GENERAL INFO

Title: 000186144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: O 6 S 6
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: -2838.58220423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0032 0.0138 0.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.7212 -136.4553 -135.9074 -4.5295 0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2838.58220889 Eh
Zero-point correction 0.022281 Eh
Thermal correction to Energy 0.039797 Eh
Thermal correction to Enthalpy 0.040741 Eh
Thermal correction to Gibbs Free Energy -0.030679 Eh
Sum of electronic and zero-point Energies -2838.559928 Eh
Sum of electronic and thermal Energies -2838.542412 Eh
Sum of electronic and thermal Enthalpies -2838.541468 Eh
Sum of electronic and thermal Free Energies -2838.612888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0071 -0.4811 0.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.7636 -136.4130 -135.9315 3.5484 -0.0041 0.0017

Report data Creative Commons License
This HTML file Creative Commons License