GENERAL INFO

Title: 000066049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 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: -642.661340754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3023 1.0867 0.0053 1.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6617 -54.4167 -68.5685 4.4389 0.0174 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -642.661339584 Eh
Zero-point correction 0.086900 Eh
Thermal correction to Energy 0.094741 Eh
Thermal correction to Enthalpy 0.095685 Eh
Thermal correction to Gibbs Free Energy 0.052923 Eh
Sum of electronic and zero-point Energies -642.574440 Eh
Sum of electronic and thermal Energies -642.566599 Eh
Sum of electronic and thermal Enthalpies -642.565654 Eh
Sum of electronic and thermal Free Energies -642.608416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3108 1.0765 0.0033 1.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8327 -54.5018 -68.5685 5.2470 0.0143 0.0055

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