GENERAL INFO

Title: 000145258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -859.716825963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1340 -0.0001 -0.0007 7.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4046 -64.4972 -81.1777 0.0004 0.0007 0.3627

JOB |

Energies

Energy Value Units
SCF Done: -859.716765150 Eh
Zero-point correction 0.185600 Eh
Thermal correction to Energy 0.196403 Eh
Thermal correction to Enthalpy 0.197347 Eh
Thermal correction to Gibbs Free Energy 0.148373 Eh
Sum of electronic and zero-point Energies -859.531165 Eh
Sum of electronic and thermal Energies -859.520363 Eh
Sum of electronic and thermal Enthalpies -859.519418 Eh
Sum of electronic and thermal Free Energies -859.568393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1340 0.0000 -0.0007 7.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4289 -64.4980 -81.1778 -0.0001 0.0006 -0.3623

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