GENERAL INFO

Title: 000074324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 F 3 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: -1309.38882811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9948 4.1088 0.0629 6.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1994 -111.4326 -119.6787 6.5055 -0.2670 0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1309.38880559 Eh
Zero-point correction 0.170906 Eh
Thermal correction to Energy 0.185131 Eh
Thermal correction to Enthalpy 0.186075 Eh
Thermal correction to Gibbs Free Energy 0.129185 Eh
Sum of electronic and zero-point Energies -1309.217899 Eh
Sum of electronic and thermal Energies -1309.203675 Eh
Sum of electronic and thermal Enthalpies -1309.202730 Eh
Sum of electronic and thermal Free Energies -1309.259620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1389 3.9274 0.0036 6.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8926 -111.6950 -119.6832 6.8237 -0.0163 -0.0170

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