GENERAL INFO

Title: 000026259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 6 S 4
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: -2043.67560951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3424 3.7295 0.0048 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0819 -89.3894 -84.7720 1.4172 5.9087 -2.3986

JOB |

Energies

Energy Value Units
SCF Done: -2043.67560626 Eh
Zero-point correction 0.040627 Eh
Thermal correction to Energy 0.055154 Eh
Thermal correction to Enthalpy 0.056099 Eh
Thermal correction to Gibbs Free Energy -0.003223 Eh
Sum of electronic and zero-point Energies -2043.634980 Eh
Sum of electronic and thermal Energies -2043.620452 Eh
Sum of electronic and thermal Enthalpies -2043.619508 Eh
Sum of electronic and thermal Free Energies -2043.678830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2311 2.9918 -2.3383 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0235 -87.4333 -88.7376 3.6711 6.2240 3.0278

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