GENERAL INFO

Title: 000248062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5F3N2OS
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: -1113.09219318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4353 4.2746 0.1682 4.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6014 -89.0447 -82.7282 12.1500 0.1841 -2.6629

JOB |

Energies

Energy Value Units
SCF Done: -1113.09215723 Eh
Zero-point correction 0.110008 Eh
Thermal correction to Energy 0.122994 Eh
Thermal correction to Enthalpy 0.123938 Eh
Thermal correction to Gibbs Free Energy 0.068289 Eh
Sum of electronic and zero-point Energies -1112.982149 Eh
Sum of electronic and thermal Energies -1112.969164 Eh
Sum of electronic and thermal Enthalpies -1112.968220 Eh
Sum of electronic and thermal Free Energies -1113.023868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1281 -4.1496 -0.0050 4.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0957 -95.0361 -82.5350 9.3693 0.0076 -0.0024

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