GENERAL INFO

Title: 000257859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O6S2
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: -1677.06478558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5651 -1.6260 0.4724 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1885 -116.4700 -131.6629 4.7173 -16.9194 5.0336

JOB |

Energies

Energy Value Units
SCF Done: -1677.06496483 Eh
Zero-point correction 0.306616 Eh
Thermal correction to Energy 0.328081 Eh
Thermal correction to Enthalpy 0.329025 Eh
Thermal correction to Gibbs Free Energy 0.256501 Eh
Sum of electronic and zero-point Energies -1676.758349 Eh
Sum of electronic and thermal Energies -1676.736884 Eh
Sum of electronic and thermal Enthalpies -1676.735940 Eh
Sum of electronic and thermal Free Energies -1676.808464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8039 1.3772 0.4018 2.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4295 -154.4595 -128.7489 -8.8329 -5.5304 -13.8232

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