GENERAL INFO

Title: 000067998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 1 O 4 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: -1067.54612246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5345 -1.3822 0.5036 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3171 -79.7981 -86.3684 8.3743 0.8928 0.1736

JOB |

Energies

Energy Value Units
SCF Done: -1067.54612453 Eh
Zero-point correction 0.111064 Eh
Thermal correction to Energy 0.123474 Eh
Thermal correction to Enthalpy 0.124418 Eh
Thermal correction to Gibbs Free Energy 0.070589 Eh
Sum of electronic and zero-point Energies -1067.435061 Eh
Sum of electronic and thermal Energies -1067.422651 Eh
Sum of electronic and thermal Enthalpies -1067.421707 Eh
Sum of electronic and thermal Free Energies -1067.475536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5465 -1.3220 -0.5315 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7259 -80.0235 -86.3642 -8.8725 0.7149 -0.1141

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