GENERAL INFO

Title: 000080980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 11 S 2
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: -2390.50019789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0030 -0.9509 -2.0920 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3667 -227.8295 -209.3409 27.3557 -16.1015 -7.6183

JOB |

Energies

Energy Value Units
SCF Done: -2390.50025642 Eh
Zero-point correction 0.284629 Eh
Thermal correction to Energy 0.315151 Eh
Thermal correction to Enthalpy 0.316095 Eh
Thermal correction to Gibbs Free Energy 0.221259 Eh
Sum of electronic and zero-point Energies -2390.215627 Eh
Sum of electronic and thermal Energies -2390.185105 Eh
Sum of electronic and thermal Enthalpies -2390.184161 Eh
Sum of electronic and thermal Free Energies -2390.278998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1008 -1.4502 -1.4811 5.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5468 -231.5911 -205.0064 19.4591 -24.5010 0.6869

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