GENERAL INFO

Title: 000265410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O6S2
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: -2021.97062584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0468 0.0433 -6.5131 6.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1207 -190.8978 -185.9221 30.4793 -0.6269 -0.1863

JOB |

Energies

Energy Value Units
SCF Done: -2021.97065325 Eh
Zero-point correction 0.400673 Eh
Thermal correction to Energy 0.430589 Eh
Thermal correction to Enthalpy 0.431533 Eh
Thermal correction to Gibbs Free Energy 0.331959 Eh
Sum of electronic and zero-point Energies -2021.569980 Eh
Sum of electronic and thermal Energies -2021.540064 Eh
Sum of electronic and thermal Enthalpies -2021.539120 Eh
Sum of electronic and thermal Free Energies -2021.638694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0536 -6.5131 0.0028 6.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7754 -184.3658 -190.2472 -0.9396 -31.5902 0.1860

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