GENERAL INFO

Title: 000083897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 O 14 S 1
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: -2334.64384928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4824 -1.8855 0.4541 5.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9988 -212.0652 -221.0632 6.0984 1.6486 22.6534

JOB |

Energies

Energy Value Units
SCF Done: -2334.64385071 Eh
Zero-point correction 0.359990 Eh
Thermal correction to Energy 0.395401 Eh
Thermal correction to Enthalpy 0.396345 Eh
Thermal correction to Gibbs Free Energy 0.286196 Eh
Sum of electronic and zero-point Energies -2334.283861 Eh
Sum of electronic and thermal Energies -2334.248450 Eh
Sum of electronic and thermal Enthalpies -2334.247505 Eh
Sum of electronic and thermal Free Energies -2334.357655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4180 3.7793 0.1038 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4942 -220.3087 -220.6055 -11.2449 -11.0500 19.3900

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