GENERAL INFO

Title: 000275952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O8S2
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: -2094.92765940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2743 8.2431 -0.4423 8.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6362 -172.5629 -194.3674 -10.0996 -53.0780 1.4401

JOB |

Energies

Energy Value Units
SCF Done: -2094.92756509 Eh
Zero-point correction 0.372753 Eh
Thermal correction to Energy 0.404074 Eh
Thermal correction to Enthalpy 0.405018 Eh
Thermal correction to Gibbs Free Energy 0.300462 Eh
Sum of electronic and zero-point Energies -2094.554812 Eh
Sum of electronic and thermal Energies -2094.523491 Eh
Sum of electronic and thermal Enthalpies -2094.522547 Eh
Sum of electronic and thermal Free Energies -2094.627103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1873 8.2155 1.0999 8.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9689 -172.6067 -194.6950 13.9429 -52.0330 1.2467

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