GENERAL INFO

Title: 000193663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 1 N 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: -934.449280272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0374 -0.3380 -2.4177 4.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5386 -72.7460 -74.5844 -4.3120 -10.9197 3.1098

JOB |

Energies

Energy Value Units
SCF Done: -934.449275545 Eh
Zero-point correction 0.112784 Eh
Thermal correction to Energy 0.123807 Eh
Thermal correction to Enthalpy 0.124751 Eh
Thermal correction to Gibbs Free Energy 0.075859 Eh
Sum of electronic and zero-point Energies -934.336492 Eh
Sum of electronic and thermal Energies -934.325469 Eh
Sum of electronic and thermal Enthalpies -934.324524 Eh
Sum of electronic and thermal Free Energies -934.373416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9711 0.5980 2.4761 4.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1642 -70.7023 -77.0993 6.6582 8.6728 2.8396

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