GENERAL INFO

Title: 000024478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 3 S 2
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: -1022.41357793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 -0.0042 -3.7005 3.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5891 -40.7131 -42.7747 0.0019 -0.6481 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1022.41360041 Eh
Zero-point correction 0.029502 Eh
Thermal correction to Energy 0.036182 Eh
Thermal correction to Enthalpy 0.037126 Eh
Thermal correction to Gibbs Free Energy -0.001394 Eh
Sum of electronic and zero-point Energies -1022.384098 Eh
Sum of electronic and thermal Energies -1022.377418 Eh
Sum of electronic and thermal Enthalpies -1022.376474 Eh
Sum of electronic and thermal Free Energies -1022.414994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6073 0.0009 -2.9837 3.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1805 -40.7126 -44.1608 0.0009 -1.0253 0.0014

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