GENERAL INFO

Title: 000145842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 4 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: -1008.78739446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7738 1.6225 -2.4929 5.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0232 -82.0576 -90.2037 -6.5191 -10.7186 -0.1804

JOB |

Energies

Energy Value Units
SCF Done: -1008.78740138 Eh
Zero-point correction 0.167865 Eh
Thermal correction to Energy 0.182123 Eh
Thermal correction to Enthalpy 0.183067 Eh
Thermal correction to Gibbs Free Energy 0.125258 Eh
Sum of electronic and zero-point Energies -1008.619536 Eh
Sum of electronic and thermal Energies -1008.605279 Eh
Sum of electronic and thermal Enthalpies -1008.604334 Eh
Sum of electronic and thermal Free Energies -1008.662143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8409 -1.4711 2.4569 5.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6332 -82.4250 -89.6367 6.8074 10.0551 -0.4105

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