GENERAL INFO

Title: 000234456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14F2O6S2
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: -2025.21236585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -1.5272 0.0012 1.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8458 -151.9937 -179.6543 -0.0023 -0.5104 -0.0330

JOB |

Energies

Energy Value Units
SCF Done: -2025.21235570 Eh
Zero-point correction 0.267349 Eh
Thermal correction to Energy 0.292375 Eh
Thermal correction to Enthalpy 0.293319 Eh
Thermal correction to Gibbs Free Energy 0.210930 Eh
Sum of electronic and zero-point Energies -2024.945007 Eh
Sum of electronic and thermal Energies -2024.919981 Eh
Sum of electronic and thermal Enthalpies -2024.919037 Eh
Sum of electronic and thermal Free Energies -2025.001426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0044 1.5272 1.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8581 -179.6421 -152.1582 -0.8074 -0.0030 -0.0676

Report data Creative Commons License
This HTML file Creative Commons License