GENERAL INFO

Title: 000266536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7FN2OS
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: -914.769782993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8247 1.0458 0.3691 5.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5012 -69.9879 -71.3361 3.5200 0.3462 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -914.769754046 Eh
Zero-point correction 0.127256 Eh
Thermal correction to Energy 0.138380 Eh
Thermal correction to Enthalpy 0.139324 Eh
Thermal correction to Gibbs Free Energy 0.088731 Eh
Sum of electronic and zero-point Energies -914.642498 Eh
Sum of electronic and thermal Energies -914.631374 Eh
Sum of electronic and thermal Enthalpies -914.630430 Eh
Sum of electronic and thermal Free Energies -914.681023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7994 1.2351 0.0023 5.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4546 -69.9683 -71.3374 3.5362 -0.0670 0.0155

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