GENERAL INFO

Title: 000282718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO2S2
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: -1345.53802940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5147 1.1319 -0.6789 1.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4257 -117.5196 -111.8326 -11.3804 9.1186 0.3817

JOB |

Energies

Energy Value Units
SCF Done: -1345.53802040 Eh
Zero-point correction 0.164692 Eh
Thermal correction to Energy 0.180719 Eh
Thermal correction to Enthalpy 0.181664 Eh
Thermal correction to Gibbs Free Energy 0.116834 Eh
Sum of electronic and zero-point Energies -1345.373328 Eh
Sum of electronic and thermal Energies -1345.357301 Eh
Sum of electronic and thermal Enthalpies -1345.356357 Eh
Sum of electronic and thermal Free Energies -1345.421187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 1.3632 0.0061 1.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0267 -118.1973 -113.4169 14.1980 0.0602 0.0320

Report data Creative Commons License
This HTML file Creative Commons License