GENERAL INFO

Title: 000167254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 O 3 P 1 S 1
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: -966.380123225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1836 -1.5845 1.0767 2.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7243 -42.1904 -41.8007 3.6672 -0.6395 1.4815

JOB |

Energies

Energy Value Units
SCF Done: -966.380093842 Eh
Zero-point correction 0.042652 Eh
Thermal correction to Energy 0.049828 Eh
Thermal correction to Enthalpy 0.050772 Eh
Thermal correction to Gibbs Free Energy 0.011635 Eh
Sum of electronic and zero-point Energies -966.337442 Eh
Sum of electronic and thermal Energies -966.330266 Eh
Sum of electronic and thermal Enthalpies -966.329322 Eh
Sum of electronic and thermal Free Energies -966.368459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0019 2.0101 0.6252 2.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7049 -43.4945 -40.7794 3.6093 -0.5331 -1.0483

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