GENERAL INFO

Title: 000269317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O6S4
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: -2889.46329376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5856 -213.5702 -231.0179 -0.0246 55.3180 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -2889.46323410 Eh
Zero-point correction 0.324178 Eh
Thermal correction to Energy 0.353420 Eh
Thermal correction to Enthalpy 0.354365 Eh
Thermal correction to Gibbs Free Energy 0.260112 Eh
Sum of electronic and zero-point Energies -2889.139056 Eh
Sum of electronic and thermal Energies -2889.109814 Eh
Sum of electronic and thermal Enthalpies -2889.108870 Eh
Sum of electronic and thermal Free Energies -2889.203122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8056 -227.8011 -213.5690 54.6210 0.0006 -0.0034

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