GENERAL INFO

Title: 000254675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O6S2
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: -2020.69368931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -2.1452 -0.0113 2.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3713 -164.3929 -185.1373 0.1319 -31.2936 0.1057

JOB |

Energies

Energy Value Units
SCF Done: -2020.69368925 Eh
Zero-point correction 0.372045 Eh
Thermal correction to Energy 0.403021 Eh
Thermal correction to Enthalpy 0.403965 Eh
Thermal correction to Gibbs Free Energy 0.306561 Eh
Sum of electronic and zero-point Energies -2020.321644 Eh
Sum of electronic and thermal Energies -2020.290668 Eh
Sum of electronic and thermal Enthalpies -2020.289724 Eh
Sum of electronic and thermal Free Energies -2020.387128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 0.1542 -2.1397 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8398 -189.5436 -165.6778 27.7546 1.9782 -1.7148

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