GENERAL INFO

Title: 000277716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5FINO2S
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: -945.305029854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0672 -2.7441 -0.3367 9.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0554 -84.3266 -98.9896 3.7473 -1.2772 -0.2610

JOB |

Energies

Energy Value Units
SCF Done: -945.305083738 Eh
Zero-point correction 0.104063 Eh
Thermal correction to Energy 0.116466 Eh
Thermal correction to Enthalpy 0.117410 Eh
Thermal correction to Gibbs Free Energy 0.062981 Eh
Sum of electronic and zero-point Energies -945.201020 Eh
Sum of electronic and thermal Energies -945.188618 Eh
Sum of electronic and thermal Enthalpies -945.187674 Eh
Sum of electronic and thermal Free Energies -945.242103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6215 5.6229 -0.3871 9.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5504 -77.4980 -98.9946 -1.1727 1.4085 0.3447

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