GENERAL INFO

Title: 000105168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -399.158398805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3465 0.9721 -0.7076 1.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5714 -13.2569 -14.3072 0.5799 -1.4187 1.3101

JOB |

Energies

Energy Value Units
SCF Done: -399.158385867 Eh
Zero-point correction 0.013865 Eh
Thermal correction to Energy 0.016716 Eh
Thermal correction to Enthalpy 0.017660 Eh
Thermal correction to Gibbs Free Energy -0.006430 Eh
Sum of electronic and zero-point Energies -399.144521 Eh
Sum of electronic and thermal Energies -399.141670 Eh
Sum of electronic and thermal Enthalpies -399.140726 Eh
Sum of electronic and thermal Free Energies -399.164815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8052 0.0000 1.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3041 -13.7180 -16.4241 0.0000 0.0000 0.0000

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