GENERAL INFO

Title: 000255852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4O4S
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: -929.288598374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1353 -1.7124 -1.1637 2.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3167 -58.7774 -73.7640 -2.4419 -3.9118 -4.9315

JOB |

Energies

Energy Value Units
SCF Done: -929.288608326 Eh
Zero-point correction 0.092176 Eh
Thermal correction to Energy 0.102302 Eh
Thermal correction to Enthalpy 0.103246 Eh
Thermal correction to Gibbs Free Energy 0.055344 Eh
Sum of electronic and zero-point Energies -929.196432 Eh
Sum of electronic and thermal Energies -929.186307 Eh
Sum of electronic and thermal Enthalpies -929.185363 Eh
Sum of electronic and thermal Free Energies -929.233264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8603 -0.8787 1.1588 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2614 -58.0227 -73.2488 -1.7708 -6.0313 0.6865

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