GENERAL INFO

Title: 000145166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 4 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: -1104.03862406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8034 -3.2237 -1.9158 6.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0623 -73.8390 -77.9598 0.3519 1.2187 2.5883

JOB |

Energies

Energy Value Units
SCF Done: -1104.03863842 Eh
Zero-point correction 0.110103 Eh
Thermal correction to Energy 0.123437 Eh
Thermal correction to Enthalpy 0.124381 Eh
Thermal correction to Gibbs Free Energy 0.068196 Eh
Sum of electronic and zero-point Energies -1103.928536 Eh
Sum of electronic and thermal Energies -1103.915201 Eh
Sum of electronic and thermal Enthalpies -1103.914257 Eh
Sum of electronic and thermal Free Energies -1103.970443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0742 -3.1165 1.2937 6.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8806 -73.6572 -78.8358 -1.5956 1.3839 -1.5126

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