GENERAL INFO

Title: 000294073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185471
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: -931.679978138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7102 1.6403 0.0366 3.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0162 -81.6536 -71.7347 0.0826 0.0460 -0.2204

JOB |

Energies

Energy Value Units
SCF Done: -931.679977211 Eh
Zero-point correction 0.135525 Eh
Thermal correction to Energy 0.148131 Eh
Thermal correction to Enthalpy 0.149075 Eh
Thermal correction to Gibbs Free Energy 0.093314 Eh
Sum of electronic and zero-point Energies -931.544453 Eh
Sum of electronic and thermal Energies -931.531847 Eh
Sum of electronic and thermal Enthalpies -931.530902 Eh
Sum of electronic and thermal Free Energies -931.586663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7051 -1.6491 0.0045 3.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2891 -82.0276 -71.7299 -0.3928 -0.0373 0.0303

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