GENERAL INFO

Title: 000090085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 5 N 1 O 2 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: -1370.32802895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4174 1.6947 0.2868 3.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1758 -99.0689 -99.6377 7.4251 -3.5414 1.6654

JOB |

Energies

Energy Value Units
SCF Done: -1370.32801412 Eh
Zero-point correction 0.106270 Eh
Thermal correction to Energy 0.122540 Eh
Thermal correction to Enthalpy 0.123484 Eh
Thermal correction to Gibbs Free Energy 0.058922 Eh
Sum of electronic and zero-point Energies -1370.221744 Eh
Sum of electronic and thermal Energies -1370.205475 Eh
Sum of electronic and thermal Enthalpies -1370.204530 Eh
Sum of electronic and thermal Free Energies -1370.269092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5313 -1.4386 -0.3074 3.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0397 -98.4324 -99.5404 -6.6877 3.2797 1.8812

Report data Creative Commons License
This HTML file Creative Commons License