GENERAL INFO

Title: 000121195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 3 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: -855.063578562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.0833 1.4974 1.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6881 -70.7485 -63.6659 -0.0086 0.1743 4.9576

JOB |

Energies

Energy Value Units
SCF Done: -855.063555186 Eh
Zero-point correction 0.101829 Eh
Thermal correction to Energy 0.113439 Eh
Thermal correction to Enthalpy 0.114383 Eh
Thermal correction to Gibbs Free Energy 0.062137 Eh
Sum of electronic and zero-point Energies -854.961726 Eh
Sum of electronic and thermal Energies -854.950116 Eh
Sum of electronic and thermal Enthalpies -854.949172 Eh
Sum of electronic and thermal Free Energies -855.001418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 1.1377 0.9775 1.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6884 -60.5977 -72.5731 0.1283 0.0541 2.7209

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