GENERAL INFO

Title: 000100948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81200
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: -2789.28473035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1637 -3.5920 -3.4682 6.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0123 -211.4741 -214.8086 -22.4074 -9.5763 -0.7838

JOB |

Energies

Energy Value Units
SCF Done: -2789.28462193 Eh
Zero-point correction 0.266650 Eh
Thermal correction to Energy 0.305411 Eh
Thermal correction to Enthalpy 0.306355 Eh
Thermal correction to Gibbs Free Energy 0.188891 Eh
Sum of electronic and zero-point Energies -2789.017972 Eh
Sum of electronic and thermal Energies -2788.979211 Eh
Sum of electronic and thermal Enthalpies -2788.978267 Eh
Sum of electronic and thermal Free Energies -2789.095731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1649 3.8560 3.1712 6.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8756 -212.6273 -214.3025 23.4848 8.5104 -0.8366

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