GENERAL INFO

Title: 000117448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 6 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1477.28394302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 -7.7692 1.5906 7.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6821 -118.4358 -121.4619 0.1841 0.1206 0.0589

JOB |

Energies

Energy Value Units
SCF Done: -1477.28390593 Eh
Zero-point correction 0.096077 Eh
Thermal correction to Energy 0.108282 Eh
Thermal correction to Enthalpy 0.109227 Eh
Thermal correction to Gibbs Free Energy 0.057326 Eh
Sum of electronic and zero-point Energies -1477.187829 Eh
Sum of electronic and thermal Energies -1477.175624 Eh
Sum of electronic and thermal Enthalpies -1477.174679 Eh
Sum of electronic and thermal Free Energies -1477.226580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 6.7361 -0.0295 6.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6825 -116.7121 -121.3614 -0.0002 -0.0003 0.0559

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