GENERAL INFO

Title: 000097630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62559
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: -934.483623587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4583 -2.3830 0.6510 6.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6501 -60.1014 -78.9267 -1.1303 1.2243 -0.6129

JOB |

Energies

Energy Value Units
SCF Done: -934.483642244 Eh
Zero-point correction 0.114675 Eh
Thermal correction to Energy 0.125212 Eh
Thermal correction to Enthalpy 0.126157 Eh
Thermal correction to Gibbs Free Energy 0.078287 Eh
Sum of electronic and zero-point Energies -934.368967 Eh
Sum of electronic and thermal Energies -934.358430 Eh
Sum of electronic and thermal Enthalpies -934.357486 Eh
Sum of electronic and thermal Free Energies -934.405355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5907 2.0147 -0.5630 6.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9689 -60.0240 -78.9219 -0.2958 -0.8610 0.0405

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