GENERAL INFO

Title: 000000492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 6 S 3
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: -1645.65085284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0253 -2.5949 -2.5330 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1434 -82.2766 -78.9982 -5.6284 1.3825 4.0444

JOB |

Energies

Energy Value Units
SCF Done: -1645.65078134 Eh
Zero-point correction 0.039094 Eh
Thermal correction to Energy 0.051571 Eh
Thermal correction to Enthalpy 0.052515 Eh
Thermal correction to Gibbs Free Energy -0.001530 Eh
Sum of electronic and zero-point Energies -1645.611687 Eh
Sum of electronic and thermal Energies -1645.599211 Eh
Sum of electronic and thermal Enthalpies -1645.598266 Eh
Sum of electronic and thermal Free Energies -1645.652311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4001 2.4419 2.5055 3.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0986 -80.3882 -80.1231 2.0038 -8.3152 3.1858

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