GENERAL INFO

Title: 000004702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2 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: -896.748296280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4049 1.0897 0.2471 1.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8627 -71.0984 -85.6034 5.3072 -0.1912 -2.3177

JOB |

Energies

Energy Value Units
SCF Done: -896.748336894 Eh
Zero-point correction 0.166702 Eh
Thermal correction to Energy 0.178635 Eh
Thermal correction to Enthalpy 0.179579 Eh
Thermal correction to Gibbs Free Energy 0.125884 Eh
Sum of electronic and zero-point Energies -896.581635 Eh
Sum of electronic and thermal Energies -896.569702 Eh
Sum of electronic and thermal Enthalpies -896.568758 Eh
Sum of electronic and thermal Free Energies -896.622453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3924 -1.1196 0.0635 1.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5239 -72.0491 -84.5047 4.9249 0.9723 4.3436

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