GENERAL INFO

Title: 000156896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -857.485724862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2084 -0.0648 0.0230 3.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8122 -71.1234 -75.0150 4.5239 -0.2323 0.0210

JOB |

Energies

Energy Value Units
SCF Done: -857.485743897 Eh
Zero-point correction 0.139147 Eh
Thermal correction to Energy 0.150313 Eh
Thermal correction to Enthalpy 0.151258 Eh
Thermal correction to Gibbs Free Energy 0.100658 Eh
Sum of electronic and zero-point Energies -857.346597 Eh
Sum of electronic and thermal Energies -857.335430 Eh
Sum of electronic and thermal Enthalpies -857.334486 Eh
Sum of electronic and thermal Free Energies -857.385086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2081 0.0718 0.0146 3.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7162 -70.6963 -75.0114 5.4650 0.0012 0.0254

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