GENERAL INFO

Title: 000138468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 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: -868.878016591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2095 4.7331 -0.0001 7.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3631 -81.9217 -96.5074 -10.5050 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -868.878039752 Eh
Zero-point correction 0.107229 Eh
Thermal correction to Energy 0.118215 Eh
Thermal correction to Enthalpy 0.119159 Eh
Thermal correction to Gibbs Free Energy 0.068985 Eh
Sum of electronic and zero-point Energies -868.770810 Eh
Sum of electronic and thermal Energies -868.759825 Eh
Sum of electronic and thermal Enthalpies -868.758881 Eh
Sum of electronic and thermal Free Energies -868.809055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1232 -5.7045 -0.0001 7.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1155 -85.9172 -96.5072 -3.0037 0.0006 0.0000

Report data Creative Commons License
This HTML file Creative Commons License