GENERAL INFO

Title: 000003177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Br 1 F 1 O 2 S 2
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: -1713.32094256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8677 2.8217 -0.0075 4.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8799 -163.2433 -150.2932 20.9494 -0.0513 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1713.32095876 Eh
Zero-point correction 0.239255 Eh
Thermal correction to Energy 0.259891 Eh
Thermal correction to Enthalpy 0.260835 Eh
Thermal correction to Gibbs Free Energy 0.187198 Eh
Sum of electronic and zero-point Energies -1713.081703 Eh
Sum of electronic and thermal Energies -1713.061068 Eh
Sum of electronic and thermal Enthalpies -1713.060124 Eh
Sum of electronic and thermal Free Energies -1713.133761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4677 4.1026 -0.0095 4.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8941 -179.8370 -150.2923 28.1933 -0.0608 0.0277

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