GENERAL INFO

Title: 000254847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157011
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: -2020.69272559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 -1.7480 0.0677 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0829 -166.3189 -179.5218 -0.5483 -31.4106 -0.7633

JOB |

Energies

Energy Value Units
SCF Done: -2020.69266378 Eh
Zero-point correction 0.371881 Eh
Thermal correction to Energy 0.402952 Eh
Thermal correction to Enthalpy 0.403896 Eh
Thermal correction to Gibbs Free Energy 0.305826 Eh
Sum of electronic and zero-point Energies -2020.320783 Eh
Sum of electronic and thermal Energies -2020.289712 Eh
Sum of electronic and thermal Enthalpies -2020.288768 Eh
Sum of electronic and thermal Free Energies -2020.386838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0409 -1.7487 0.0453 1.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1446 -166.9618 -186.4813 -0.3515 -26.7116 -0.4143

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