GENERAL INFO

Title: 000189019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 O 1 S 2
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: -1477.77641505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8894 -2.4186 1.2010 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8209 -95.1657 -98.2975 -7.0738 -4.9301 -0.3940

JOB |

Energies

Energy Value Units
SCF Done: -1477.77638253 Eh
Zero-point correction 0.111946 Eh
Thermal correction to Energy 0.125694 Eh
Thermal correction to Enthalpy 0.126638 Eh
Thermal correction to Gibbs Free Energy 0.067205 Eh
Sum of electronic and zero-point Energies -1477.664437 Eh
Sum of electronic and thermal Energies -1477.650689 Eh
Sum of electronic and thermal Enthalpies -1477.649744 Eh
Sum of electronic and thermal Free Energies -1477.709177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9406 -2.0716 -1.6122 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9526 -95.2573 -98.4283 8.0205 -4.1613 0.8893

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