GENERAL INFO

Title: 000152119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 O 2 P 1 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: -1289.20774067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2334 -1.2807 -0.1256 1.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0068 -49.6938 -52.6478 3.0620 8.0873 2.5803

JOB |

Energies

Energy Value Units
SCF Done: -1289.20775100 Eh
Zero-point correction 0.037616 Eh
Thermal correction to Energy 0.045584 Eh
Thermal correction to Enthalpy 0.046528 Eh
Thermal correction to Gibbs Free Energy 0.004990 Eh
Sum of electronic and zero-point Energies -1289.170135 Eh
Sum of electronic and thermal Energies -1289.162167 Eh
Sum of electronic and thermal Enthalpies -1289.161223 Eh
Sum of electronic and thermal Free Energies -1289.202761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3022 1.2156 -0.0629 1.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1273 -48.9501 -51.7471 2.2855 -7.6723 -3.2555

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