GENERAL INFO

Title: 000094786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -718.776790031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7995 -0.7560 0.0001 1.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5326 -66.9804 -79.4927 2.1788 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -718.776781972 Eh
Zero-point correction 0.102061 Eh
Thermal correction to Energy 0.110287 Eh
Thermal correction to Enthalpy 0.111231 Eh
Thermal correction to Gibbs Free Energy 0.067471 Eh
Sum of electronic and zero-point Energies -718.674721 Eh
Sum of electronic and thermal Energies -718.666495 Eh
Sum of electronic and thermal Enthalpies -718.665551 Eh
Sum of electronic and thermal Free Energies -718.709311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7771 -0.8072 0.0001 1.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2393 -66.9354 -79.4928 1.1125 0.0002 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License