GENERAL INFO

Title: 000176108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -932.634500802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4061 0.0023 -0.3394 2.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3884 -86.8585 -73.1300 0.0015 -6.0318 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -932.634476360 Eh
Zero-point correction 0.147844 Eh
Thermal correction to Energy 0.157535 Eh
Thermal correction to Enthalpy 0.158479 Eh
Thermal correction to Gibbs Free Energy 0.111962 Eh
Sum of electronic and zero-point Energies -932.486633 Eh
Sum of electronic and thermal Energies -932.476942 Eh
Sum of electronic and thermal Enthalpies -932.475997 Eh
Sum of electronic and thermal Free Energies -932.522514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4258 0.0000 -0.1497 2.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4878 -86.8587 -72.2438 0.0006 4.8089 0.0003

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