GENERAL INFO

Title: 000190213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2441.63751404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.2783 -0.0126 0.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1019 -108.5392 -92.8607 0.0475 -15.8953 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -2441.63755717 Eh
Zero-point correction 0.041168 Eh
Thermal correction to Energy 0.058477 Eh
Thermal correction to Enthalpy 0.059422 Eh
Thermal correction to Gibbs Free Energy -0.010076 Eh
Sum of electronic and zero-point Energies -2441.596389 Eh
Sum of electronic and thermal Energies -2441.579080 Eh
Sum of electronic and thermal Enthalpies -2441.578135 Eh
Sum of electronic and thermal Free Energies -2441.647633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.0131 0.2783 0.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3689 -89.5956 -108.6178 -12.7614 -0.0471 0.1243

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