GENERAL INFO

Title: 000105441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 9 N 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: -1960.07509120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0915 0.6564 -3.5222 5.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7742 -143.0893 -143.8439 6.5691 -6.1175 4.7810

JOB |

Energies

Energy Value Units
SCF Done: -1960.07508169 Eh
Zero-point correction 0.173782 Eh
Thermal correction to Energy 0.199621 Eh
Thermal correction to Enthalpy 0.200565 Eh
Thermal correction to Gibbs Free Energy 0.114189 Eh
Sum of electronic and zero-point Energies -1959.901300 Eh
Sum of electronic and thermal Energies -1959.875461 Eh
Sum of electronic and thermal Enthalpies -1959.874516 Eh
Sum of electronic and thermal Free Energies -1959.960892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0409 -0.7617 3.5591 5.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4942 -142.5715 -143.4542 -7.4097 6.9811 4.3260

Report data Creative Commons License
This HTML file Creative Commons License