GENERAL INFO

Title: 000291330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182022
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: -2023.77154134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3257 1.8899 2.3773 4.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8522 -199.3397 -197.4161 6.6680 3.0391 11.0062

JOB |

Energies

Energy Value Units
SCF Done: -2023.77147354 Eh
Zero-point correction 0.389564 Eh
Thermal correction to Energy 0.416317 Eh
Thermal correction to Enthalpy 0.417261 Eh
Thermal correction to Gibbs Free Energy 0.328721 Eh
Sum of electronic and zero-point Energies -2023.381909 Eh
Sum of electronic and thermal Energies -2023.355157 Eh
Sum of electronic and thermal Enthalpies -2023.354212 Eh
Sum of electronic and thermal Free Energies -2023.442753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9017 1.0174 2.0066 4.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5550 -201.5473 -197.1882 -2.7281 1.0217 9.7285

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