GENERAL INFO

Title: 000059543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1007.62867296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3760 5.5096 0.7850 7.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6269 -92.2263 -76.5028 3.3815 0.2453 1.1505

JOB |

Energies

Energy Value Units
SCF Done: -1007.62868299 Eh
Zero-point correction 0.146452 Eh
Thermal correction to Energy 0.159444 Eh
Thermal correction to Enthalpy 0.160389 Eh
Thermal correction to Gibbs Free Energy 0.105113 Eh
Sum of electronic and zero-point Energies -1007.482231 Eh
Sum of electronic and thermal Energies -1007.469239 Eh
Sum of electronic and thermal Enthalpies -1007.468294 Eh
Sum of electronic and thermal Free Energies -1007.523570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4549 -4.4152 -3.2833 7.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4690 -82.4495 -85.6495 1.7902 1.9038 -7.6051

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