GENERAL INFO

Title: 000067992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 1 O 4 S 1
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: -1067.54586721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8788 4.5364 0.3653 7.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5467 -81.8376 -86.3765 1.8318 1.0656 0.0900

JOB |

Energies

Energy Value Units
SCF Done: -1067.54586356 Eh
Zero-point correction 0.111007 Eh
Thermal correction to Energy 0.123397 Eh
Thermal correction to Enthalpy 0.124342 Eh
Thermal correction to Gibbs Free Energy 0.070760 Eh
Sum of electronic and zero-point Energies -1067.434856 Eh
Sum of electronic and thermal Energies -1067.422466 Eh
Sum of electronic and thermal Enthalpies -1067.421522 Eh
Sum of electronic and thermal Free Energies -1067.475104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9759 4.4005 -0.4451 7.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4495 -81.1000 -86.3802 -0.1243 0.9126 -0.2152

Report data Creative Commons License
This HTML file Creative Commons License