GENERAL INFO

Title: 000167009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103494
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: -858.608270281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2650 -5.5244 -1.9424 6.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8990 -71.4757 -74.8550 -3.7803 -6.1944 -1.7950

JOB |

Energies

Energy Value Units
SCF Done: -858.608266343 Eh
Zero-point correction 0.159901 Eh
Thermal correction to Energy 0.171948 Eh
Thermal correction to Enthalpy 0.172892 Eh
Thermal correction to Gibbs Free Energy 0.122050 Eh
Sum of electronic and zero-point Energies -858.448365 Eh
Sum of electronic and thermal Energies -858.436319 Eh
Sum of electronic and thermal Enthalpies -858.435374 Eh
Sum of electronic and thermal Free Energies -858.486217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3375 5.5708 1.7103 6.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6691 -71.5212 -74.7897 2.5277 5.5733 -1.8820

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