GENERAL INFO

Title: 000286596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2S
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: -859.815899789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5706 0.0020 -0.3421 1.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4924 -65.0356 -68.7805 -0.0652 5.7515 0.0306

JOB |

Energies

Energy Value Units
SCF Done: -859.815827667 Eh
Zero-point correction 0.187106 Eh
Thermal correction to Energy 0.197328 Eh
Thermal correction to Enthalpy 0.198272 Eh
Thermal correction to Gibbs Free Energy 0.152080 Eh
Sum of electronic and zero-point Energies -859.628722 Eh
Sum of electronic and thermal Energies -859.618499 Eh
Sum of electronic and thermal Enthalpies -859.617555 Eh
Sum of electronic and thermal Free Energies -859.663748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5493 -0.0064 -0.4289 1.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5455 -65.0368 -68.2974 0.0647 3.8762 -0.0538

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