GENERAL INFO

Title: 000059128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1122.96611749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8277 0.0532 -0.3107 6.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8241 -94.1368 -102.4105 -0.7540 -4.7725 1.1788

JOB |

Energies

Energy Value Units
SCF Done: -1122.96611788 Eh
Zero-point correction 0.185868 Eh
Thermal correction to Energy 0.201229 Eh
Thermal correction to Enthalpy 0.202173 Eh
Thermal correction to Gibbs Free Energy 0.140043 Eh
Sum of electronic and zero-point Energies -1122.780250 Eh
Sum of electronic and thermal Energies -1122.764889 Eh
Sum of electronic and thermal Enthalpies -1122.763945 Eh
Sum of electronic and thermal Free Energies -1122.826075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8287 -0.0556 -0.2858 6.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3438 -94.1462 -102.3457 -0.6081 4.2613 -1.2115

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