GENERAL INFO

Title: 000108196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 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: -797.133803638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.6463 -0.7768 1.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5287 -27.4351 -27.2550 1.2235 -2.5935 -0.1094

JOB |

Energies

Energy Value Units
SCF Done: -797.133826512 Eh
Zero-point correction 0.016248 Eh
Thermal correction to Energy 0.019911 Eh
Thermal correction to Enthalpy 0.020856 Eh
Thermal correction to Gibbs Free Energy -0.009008 Eh
Sum of electronic and zero-point Energies -797.117579 Eh
Sum of electronic and thermal Energies -797.113915 Eh
Sum of electronic and thermal Enthalpies -797.112971 Eh
Sum of electronic and thermal Free Energies -797.142835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 1.8204 1.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3931 -27.3389 -27.7913 -2.8485 0.0011 0.0000

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