GENERAL INFO

Title: 000106196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 15 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: -2789.29117083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2845 2.8606 -1.3100 4.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9089 -199.2909 -212.7256 -4.9073 7.0955 -3.6959

JOB |

Energies

Energy Value Units
SCF Done: -2789.29119061 Eh
Zero-point correction 0.266944 Eh
Thermal correction to Energy 0.305387 Eh
Thermal correction to Enthalpy 0.306331 Eh
Thermal correction to Gibbs Free Energy 0.191419 Eh
Sum of electronic and zero-point Energies -2789.024247 Eh
Sum of electronic and thermal Energies -2788.985803 Eh
Sum of electronic and thermal Enthalpies -2788.984859 Eh
Sum of electronic and thermal Free Energies -2789.099772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3634 -3.0224 -0.5032 4.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5646 -198.6724 -213.6301 -7.0343 -5.8657 -0.0995

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