GENERAL INFO

Title: 000299800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O2S2
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: -2023.71871267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0742 -0.2126 1.5992 1.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7090 -178.0178 -200.4101 -3.9135 -2.0389 2.8668

JOB |

Energies

Energy Value Units
SCF Done: -2023.71877001 Eh
Zero-point correction 0.391326 Eh
Thermal correction to Energy 0.418678 Eh
Thermal correction to Enthalpy 0.419622 Eh
Thermal correction to Gibbs Free Energy 0.332439 Eh
Sum of electronic and zero-point Energies -2023.327444 Eh
Sum of electronic and thermal Energies -2023.300092 Eh
Sum of electronic and thermal Enthalpies -2023.299148 Eh
Sum of electronic and thermal Free Energies -2023.386331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0235 1.6161 1.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4245 -178.8696 -201.2872 -1.4906 0.0580 0.0020

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