GENERAL INFO

Title: 000118706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 O 2 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: -957.690370873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1584 2.2184 -0.1363 7.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7668 -73.6982 -83.8513 3.7292 -1.2951 -1.3023

JOB |

Energies

Energy Value Units
SCF Done: -957.690385443 Eh
Zero-point correction 0.152952 Eh
Thermal correction to Energy 0.165448 Eh
Thermal correction to Enthalpy 0.166392 Eh
Thermal correction to Gibbs Free Energy 0.112691 Eh
Sum of electronic and zero-point Energies -957.537433 Eh
Sum of electronic and thermal Energies -957.524937 Eh
Sum of electronic and thermal Enthalpies -957.523993 Eh
Sum of electronic and thermal Free Energies -957.577694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1495 2.2336 -0.2804 7.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4456 -73.3457 -83.7860 2.4611 -1.4943 -1.6030

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