GENERAL INFO

Title: 000082836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 S 4
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: -1593.10659536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.3262 0.0003 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0968 -49.4284 -55.4717 -0.0012 2.9639 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1593.10661448 Eh
Zero-point correction 0.018747 Eh
Thermal correction to Energy 0.025924 Eh
Thermal correction to Enthalpy 0.026869 Eh
Thermal correction to Gibbs Free Energy -0.014292 Eh
Sum of electronic and zero-point Energies -1593.087867 Eh
Sum of electronic and thermal Energies -1593.080690 Eh
Sum of electronic and thermal Enthalpies -1593.079746 Eh
Sum of electronic and thermal Free Energies -1593.120907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.3263 0.0002 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2414 -49.7034 -55.3271 0.0006 2.9203 0.0003

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