GENERAL INFO

Title: 000090084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 6 N 1 O 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: -1508.75448831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7945 0.8652 0.2778 2.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6770 -107.5946 -109.4910 -12.9595 -1.1593 4.1886

JOB |

Energies

Energy Value Units
SCF Done: -1508.75445085 Eh
Zero-point correction 0.126293 Eh
Thermal correction to Energy 0.144605 Eh
Thermal correction to Enthalpy 0.145549 Eh
Thermal correction to Gibbs Free Energy 0.074744 Eh
Sum of electronic and zero-point Energies -1508.628158 Eh
Sum of electronic and thermal Energies -1508.609846 Eh
Sum of electronic and thermal Enthalpies -1508.608902 Eh
Sum of electronic and thermal Free Energies -1508.679707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7452 0.8944 0.4484 2.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9885 -107.5809 -108.3936 -11.8472 -1.3297 4.9515

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