GENERAL INFO

Title: 000105452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -2076.61137849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3551 -3.0764 1.0772 4.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4705 -149.2901 -160.8027 -2.7965 -5.6906 -2.5368

JOB |

Energies

Energy Value Units
SCF Done: -2076.61140353 Eh
Zero-point correction 0.234372 Eh
Thermal correction to Energy 0.263698 Eh
Thermal correction to Enthalpy 0.264642 Eh
Thermal correction to Gibbs Free Energy 0.169965 Eh
Sum of electronic and zero-point Energies -2076.377032 Eh
Sum of electronic and thermal Energies -2076.347706 Eh
Sum of electronic and thermal Enthalpies -2076.346762 Eh
Sum of electronic and thermal Free Energies -2076.441438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4173 -3.1933 -0.0889 4.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6490 -148.8135 -161.3728 0.2059 -6.6524 1.3182

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