GENERAL INFO

Title: 000015241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -821.198921148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5783 -0.0003 0.0172 1.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8676 -55.1196 -66.2150 -0.0050 -0.0818 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -821.198921008 Eh
Zero-point correction 0.091031 Eh
Thermal correction to Energy 0.099643 Eh
Thermal correction to Enthalpy 0.100587 Eh
Thermal correction to Gibbs Free Energy 0.055385 Eh
Sum of electronic and zero-point Energies -821.107890 Eh
Sum of electronic and thermal Energies -821.099278 Eh
Sum of electronic and thermal Enthalpies -821.098334 Eh
Sum of electronic and thermal Free Energies -821.143536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 0.0004 0.0035 1.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3635 -55.1195 -66.2151 -0.0038 0.0004 0.0001

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