GENERAL INFO

Title: 000069482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 1 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -703.808578176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 0.0000 0.0001 1.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6367 -45.3941 -53.9115 -0.0002 -0.0049 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -703.808578176 Eh
Zero-point correction 0.081058 Eh
Thermal correction to Energy 0.087687 Eh
Thermal correction to Enthalpy 0.088631 Eh
Thermal correction to Gibbs Free Energy 0.049555 Eh
Sum of electronic and zero-point Energies -703.727520 Eh
Sum of electronic and thermal Energies -703.720891 Eh
Sum of electronic and thermal Enthalpies -703.719947 Eh
Sum of electronic and thermal Free Energies -703.759023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 0.0000 -0.0001 1.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4623 -45.3941 -53.9115 0.0000 0.0052 0.0000

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