GENERAL INFO

Title: 000069032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -858.531060008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1413 0.0208 5.1335 6.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2384 -73.2388 -79.1976 0.0175 9.7083 -0.0482

JOB |

Energies

Energy Value Units
SCF Done: -858.531056301 Eh
Zero-point correction 0.160933 Eh
Thermal correction to Energy 0.172565 Eh
Thermal correction to Enthalpy 0.173510 Eh
Thermal correction to Gibbs Free Energy 0.122335 Eh
Sum of electronic and zero-point Energies -858.370123 Eh
Sum of electronic and thermal Energies -858.358491 Eh
Sum of electronic and thermal Enthalpies -858.357547 Eh
Sum of electronic and thermal Free Energies -858.408721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0953 -0.0101 5.1613 6.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3899 -73.2386 -79.1132 -0.0205 8.0897 -0.0081

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