GENERAL INFO

Title: 000023347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1899.91322224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -2.0311 0.0074 2.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7914 -93.5613 -102.2092 -0.0727 -9.9816 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -1899.91323706 Eh
Zero-point correction 0.113392 Eh
Thermal correction to Energy 0.125715 Eh
Thermal correction to Enthalpy 0.126659 Eh
Thermal correction to Gibbs Free Energy 0.071311 Eh
Sum of electronic and zero-point Energies -1899.799845 Eh
Sum of electronic and thermal Energies -1899.787523 Eh
Sum of electronic and thermal Enthalpies -1899.786578 Eh
Sum of electronic and thermal Free Energies -1899.841926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -2.0313 0.0032 2.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2802 -93.5718 -102.7197 0.0006 -9.3228 0.0021

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