GENERAL INFO

Title: 000173551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107594
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: -1008.78976213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7928 0.4861 -0.1851 5.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5629 -82.3790 -82.6886 0.8935 1.5216 1.5946

JOB |

Energies

Energy Value Units
SCF Done: -1008.78969344 Eh
Zero-point correction 0.166829 Eh
Thermal correction to Energy 0.181288 Eh
Thermal correction to Enthalpy 0.182232 Eh
Thermal correction to Gibbs Free Energy 0.122679 Eh
Sum of electronic and zero-point Energies -1008.622865 Eh
Sum of electronic and thermal Energies -1008.608405 Eh
Sum of electronic and thermal Enthalpies -1008.607461 Eh
Sum of electronic and thermal Free Energies -1008.667014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8151 -0.0712 0.0997 5.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6818 -82.0478 -83.0163 0.7271 -1.6625 1.6377

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