GENERAL INFO

Title: 000150924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99627
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: -934.454868034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6830 2.1573 -2.9961 4.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0890 -70.0645 -73.5833 -6.9066 -12.0620 1.8543

JOB |

Energies

Energy Value Units
SCF Done: -934.454870732 Eh
Zero-point correction 0.112630 Eh
Thermal correction to Energy 0.123708 Eh
Thermal correction to Enthalpy 0.124652 Eh
Thermal correction to Gibbs Free Energy 0.075060 Eh
Sum of electronic and zero-point Energies -934.342241 Eh
Sum of electronic and thermal Energies -934.331163 Eh
Sum of electronic and thermal Enthalpies -934.330218 Eh
Sum of electronic and thermal Free Energies -934.379811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5750 2.1323 3.0715 4.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3196 -69.8585 -74.6736 7.6860 -11.1391 -1.4139

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