GENERAL INFO

Title: 000067789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 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: -729.044216962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2711 1.0826 -0.0003 1.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8458 -43.8275 -57.5751 -4.3249 0.0000 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -729.044215865 Eh
Zero-point correction 0.088590 Eh
Thermal correction to Energy 0.095850 Eh
Thermal correction to Enthalpy 0.096794 Eh
Thermal correction to Gibbs Free Energy 0.056620 Eh
Sum of electronic and zero-point Energies -728.955626 Eh
Sum of electronic and thermal Energies -728.948366 Eh
Sum of electronic and thermal Enthalpies -728.947422 Eh
Sum of electronic and thermal Free Energies -728.987595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2797 1.0725 -0.0003 1.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7869 -43.9119 -57.5751 -4.0111 -0.0001 -0.0008

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