GENERAL INFO

Title: 000082669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 3 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: -1252.11431471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9895 0.0003 -0.0002 7.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0319 -91.1870 -75.4038 0.0004 -0.0008 -0.8705

JOB |

Energies

Energy Value Units
SCF Done: -1252.11431466 Eh
Zero-point correction 0.091003 Eh
Thermal correction to Energy 0.100861 Eh
Thermal correction to Enthalpy 0.101805 Eh
Thermal correction to Gibbs Free Energy 0.054893 Eh
Sum of electronic and zero-point Energies -1252.023312 Eh
Sum of electronic and thermal Energies -1252.013454 Eh
Sum of electronic and thermal Enthalpies -1252.012510 Eh
Sum of electronic and thermal Free Energies -1252.059421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9895 0.0000 -0.0001 7.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6817 -91.1874 -75.4034 0.0002 -0.0004 0.8666

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