GENERAL INFO

Title: 000293712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O4S
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: -931.490488766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5476 0.9846 -0.6460 5.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5645 -67.6377 -77.6726 -10.9853 7.1101 6.8515

JOB |

Energies

Energy Value Units
SCF Done: -931.490455239 Eh
Zero-point correction 0.133665 Eh
Thermal correction to Energy 0.144869 Eh
Thermal correction to Enthalpy 0.145813 Eh
Thermal correction to Gibbs Free Energy 0.095017 Eh
Sum of electronic and zero-point Energies -931.356791 Eh
Sum of electronic and thermal Energies -931.345587 Eh
Sum of electronic and thermal Enthalpies -931.344642 Eh
Sum of electronic and thermal Free Energies -931.395438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6279 -0.6773 0.1863 5.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6347 -76.6319 -66.5005 11.6726 0.4590 6.7322

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