GENERAL INFO

Title: 000257652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O6S2
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: -2018.37294655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 3.8206 -5.4304 6.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1105 -151.9286 -191.0554 -2.2345 0.0991 16.9769

JOB |

Energies

Energy Value Units
SCF Done: -2018.37287775 Eh
Zero-point correction 0.329299 Eh
Thermal correction to Energy 0.356985 Eh
Thermal correction to Enthalpy 0.357929 Eh
Thermal correction to Gibbs Free Energy 0.262521 Eh
Sum of electronic and zero-point Energies -2018.043578 Eh
Sum of electronic and thermal Energies -2018.015893 Eh
Sum of electronic and thermal Enthalpies -2018.014949 Eh
Sum of electronic and thermal Free Energies -2018.110357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2666 4.5018 -4.8851 6.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1105 -155.5211 -184.3569 -1.8172 -0.9287 19.9638

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