GENERAL INFO

Title: 000009721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 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: -881.492689438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9371 -1.9885 -1.5224 3.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7199 -65.8393 -75.4789 -6.4610 -9.0409 -0.8017

JOB |

Energies

Energy Value Units
SCF Done: -881.492668973 Eh
Zero-point correction 0.128223 Eh
Thermal correction to Energy 0.138836 Eh
Thermal correction to Enthalpy 0.139780 Eh
Thermal correction to Gibbs Free Energy 0.089749 Eh
Sum of electronic and zero-point Energies -881.364446 Eh
Sum of electronic and thermal Energies -881.353833 Eh
Sum of electronic and thermal Enthalpies -881.352889 Eh
Sum of electronic and thermal Free Energies -881.402920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0895 -2.3732 0.1634 3.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4568 -69.0527 -71.6958 9.8208 -3.4266 5.9028

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