GENERAL INFO

Title: 000270316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O4S2
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: -2025.10856687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2297 2.6020 2.5829 5.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3092 -187.3922 -193.5006 -13.8802 15.8699 -7.3034

JOB |

Energies

Energy Value Units
SCF Done: -2025.10852795 Eh
Zero-point correction 0.437234 Eh
Thermal correction to Energy 0.467333 Eh
Thermal correction to Enthalpy 0.468277 Eh
Thermal correction to Gibbs Free Energy 0.370727 Eh
Sum of electronic and zero-point Energies -2024.671294 Eh
Sum of electronic and thermal Energies -2024.641195 Eh
Sum of electronic and thermal Enthalpies -2024.640251 Eh
Sum of electronic and thermal Free Energies -2024.737801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7958 3.5672 2.0507 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0374 -189.5480 -188.1764 12.8904 -13.4311 -10.9676

Report data Creative Commons License
This HTML file Creative Commons License