GENERAL INFO

Title: 000108937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 N 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: -1114.08497285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1595 1.5610 0.0041 5.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2235 -73.6278 -91.4974 15.5800 0.0008 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1114.08500183 Eh
Zero-point correction 0.119883 Eh
Thermal correction to Energy 0.131910 Eh
Thermal correction to Enthalpy 0.132854 Eh
Thermal correction to Gibbs Free Energy 0.081278 Eh
Sum of electronic and zero-point Energies -1113.965119 Eh
Sum of electronic and thermal Energies -1113.953092 Eh
Sum of electronic and thermal Enthalpies -1113.952148 Eh
Sum of electronic and thermal Free Energies -1114.003724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2577 1.1872 -0.0002 5.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3258 -71.2820 -91.4983 -15.4055 0.0002 0.0002

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