GENERAL INFO

Title: 000140430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 1 N 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -552.323995943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1908 2.3545 0.0000 2.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0807 -22.5186 -21.4345 0.6457 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.324029604 Eh
Zero-point correction 0.004343 Eh
Thermal correction to Energy 0.007870 Eh
Thermal correction to Enthalpy 0.008814 Eh
Thermal correction to Gibbs Free Energy -0.021376 Eh
Sum of electronic and zero-point Energies -552.319686 Eh
Sum of electronic and thermal Energies -552.316160 Eh
Sum of electronic and thermal Enthalpies -552.315216 Eh
Sum of electronic and thermal Free Energies -552.345405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0886 2.6371 0.0000 2.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3903 -23.8387 -21.4344 -1.8063 0.0000 0.0000

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