GENERAL INFO

Title: 000250443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O6S2
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: -2023.15912384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7396 -6.0733 -0.5023 6.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5766 -168.6554 -196.9073 4.4678 -41.9662 -1.6717

JOB |

Energies

Energy Value Units
SCF Done: -2023.15905286 Eh
Zero-point correction 0.419233 Eh
Thermal correction to Energy 0.450233 Eh
Thermal correction to Enthalpy 0.451177 Eh
Thermal correction to Gibbs Free Energy 0.351424 Eh
Sum of electronic and zero-point Energies -2022.739820 Eh
Sum of electronic and thermal Energies -2022.708820 Eh
Sum of electronic and thermal Enthalpies -2022.707876 Eh
Sum of electronic and thermal Free Energies -2022.807629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6805 6.0181 1.0033 6.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2065 -166.9444 -196.1618 -7.6156 41.7983 1.1843

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