GENERAL INFO

Title: 000166718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 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: -1195.11996678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.6972 2.5708 2.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8848 -42.0981 -38.5558 0.0131 0.0127 -2.0462

JOB |

Energies

Energy Value Units
SCF Done: -1195.11996838 Eh
Zero-point correction 0.017713 Eh
Thermal correction to Energy 0.022897 Eh
Thermal correction to Enthalpy 0.023841 Eh
Thermal correction to Gibbs Free Energy -0.011378 Eh
Sum of electronic and zero-point Energies -1195.102256 Eh
Sum of electronic and thermal Energies -1195.097071 Eh
Sum of electronic and thermal Enthalpies -1195.096127 Eh
Sum of electronic and thermal Free Energies -1195.131346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -0.7324 2.5610 2.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8848 -42.0981 -38.8336 0.0145 0.0182 -1.9628

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