GENERAL INFO

Title: 000281182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10OS
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: -783.522864326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0499 -0.6769 0.0021 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0168 -61.4295 -71.4582 -5.7935 -0.6894 1.2246

JOB |

Energies

Energy Value Units
SCF Done: -783.522868498 Eh
Zero-point correction 0.158426 Eh
Thermal correction to Energy 0.168877 Eh
Thermal correction to Enthalpy 0.169822 Eh
Thermal correction to Gibbs Free Energy 0.121959 Eh
Sum of electronic and zero-point Energies -783.364442 Eh
Sum of electronic and thermal Energies -783.353991 Eh
Sum of electronic and thermal Enthalpies -783.353047 Eh
Sum of electronic and thermal Free Energies -783.400910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0439 -0.6946 0.0122 2.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5906 -61.4033 -71.5930 5.5543 -0.0207 -0.0005

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