GENERAL INFO

Title: 000257662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O6S2
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: -1939.85760625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2187 1.8372 -5.1972 5.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7846 -139.7470 -178.7562 -1.3154 0.4131 14.1154

JOB |

Energies

Energy Value Units
SCF Done: -1939.85755856 Eh
Zero-point correction 0.275847 Eh
Thermal correction to Energy 0.299475 Eh
Thermal correction to Enthalpy 0.300419 Eh
Thermal correction to Gibbs Free Energy 0.218288 Eh
Sum of electronic and zero-point Energies -1939.581712 Eh
Sum of electronic and thermal Energies -1939.558083 Eh
Sum of electronic and thermal Enthalpies -1939.557139 Eh
Sum of electronic and thermal Free Energies -1939.639271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1240 2.6573 -4.8329 5.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7700 -144.4770 -171.7727 -1.0079 -0.4532 18.4804

Report data Creative Commons License
This HTML file Creative Commons License