GENERAL INFO

Title: 000182833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 N 2 O 1 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: -1190.37327280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9651 0.4913 2.6769 6.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8084 -93.0468 -98.2782 2.5739 1.5755 1.9370

JOB |

Energies

Energy Value Units
SCF Done: -1190.37323443 Eh
Zero-point correction 0.141573 Eh
Thermal correction to Energy 0.156010 Eh
Thermal correction to Enthalpy 0.156954 Eh
Thermal correction to Gibbs Free Energy 0.095540 Eh
Sum of electronic and zero-point Energies -1190.231661 Eh
Sum of electronic and thermal Energies -1190.217225 Eh
Sum of electronic and thermal Enthalpies -1190.216281 Eh
Sum of electronic and thermal Free Energies -1190.277694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6271 3.3663 -0.0416 6.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1746 -97.4437 -93.1976 -4.7056 0.0416 -0.2029

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