GENERAL INFO

Title: 000008420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1008.59159300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0316 0.8859 -1.3753 5.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7010 -82.7217 -95.1614 -0.9368 9.4798 0.7317

JOB |

Energies

Energy Value Units
SCF Done: -1008.59155504 Eh
Zero-point correction 0.154743 Eh
Thermal correction to Energy 0.167285 Eh
Thermal correction to Enthalpy 0.168229 Eh
Thermal correction to Gibbs Free Energy 0.115265 Eh
Sum of electronic and zero-point Energies -1008.436812 Eh
Sum of electronic and thermal Energies -1008.424270 Eh
Sum of electronic and thermal Enthalpies -1008.423326 Eh
Sum of electronic and thermal Free Energies -1008.476290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0323 0.7687 1.4420 5.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0188 -82.5994 -95.5347 0.5679 8.9108 -0.7923

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