GENERAL INFO

Title: 000105239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 13 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: -2551.74713550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5450 4.3193 -1.1142 4.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1304 -180.0928 -195.9455 15.5210 -3.0962 5.8496

JOB |

Energies

Energy Value Units
SCF Done: -2551.74712555 Eh
Zero-point correction 0.256661 Eh
Thermal correction to Energy 0.291616 Eh
Thermal correction to Enthalpy 0.292561 Eh
Thermal correction to Gibbs Free Energy 0.185652 Eh
Sum of electronic and zero-point Energies -2551.490465 Eh
Sum of electronic and thermal Energies -2551.455509 Eh
Sum of electronic and thermal Enthalpies -2551.454565 Eh
Sum of electronic and thermal Free Energies -2551.561473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0559 -3.9753 1.8098 4.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4430 -181.2898 -198.0993 -15.7848 5.1754 4.0846

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