GENERAL INFO

Title: 000001085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1119
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: -1022.40586745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6442 -0.5396 2.4428 2.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1627 -46.6343 -44.5043 4.7257 0.0965 -2.7184

JOB |

Energies

Energy Value Units
SCF Done: -1022.40587664 Eh
Zero-point correction 0.027110 Eh
Thermal correction to Energy 0.034551 Eh
Thermal correction to Enthalpy 0.035495 Eh
Thermal correction to Gibbs Free Energy -0.004732 Eh
Sum of electronic and zero-point Energies -1022.378766 Eh
Sum of electronic and thermal Energies -1022.371326 Eh
Sum of electronic and thermal Enthalpies -1022.370382 Eh
Sum of electronic and thermal Free Energies -1022.410608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 1.6934 -1.6868 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9798 -47.9125 -43.8513 -1.3965 -4.4507 -2.5181

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