GENERAL INFO

Title: 000144050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -860.441458946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2315 1.0343 1.9396 4.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6509 -69.3280 -71.1612 -3.2727 10.3885 1.8708

JOB |

Energies

Energy Value Units
SCF Done: -860.441466033 Eh
Zero-point correction 0.118802 Eh
Thermal correction to Energy 0.127336 Eh
Thermal correction to Enthalpy 0.128280 Eh
Thermal correction to Gibbs Free Energy 0.082862 Eh
Sum of electronic and zero-point Energies -860.322665 Eh
Sum of electronic and thermal Energies -860.314130 Eh
Sum of electronic and thermal Enthalpies -860.313186 Eh
Sum of electronic and thermal Free Energies -860.358604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2745 -1.0723 1.8208 4.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3300 -68.4148 -67.9230 -5.4826 -6.5404 0.3535

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