GENERAL INFO

Title: 000275340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Br2O2S
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: -807.968791595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6593 -0.0036 -0.0012 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0426 -96.0151 -91.3813 0.0154 -0.0037 -9.9592

JOB |

Energies

Energy Value Units
SCF Done: -807.968797703 Eh
Zero-point correction 0.130241 Eh
Thermal correction to Energy 0.142185 Eh
Thermal correction to Enthalpy 0.143129 Eh
Thermal correction to Gibbs Free Energy 0.088398 Eh
Sum of electronic and zero-point Energies -807.838557 Eh
Sum of electronic and thermal Energies -807.826613 Eh
Sum of electronic and thermal Enthalpies -807.825669 Eh
Sum of electronic and thermal Free Energies -807.880400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -4.6589 0.0009 4.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3069 -121.6735 -89.0924 0.0134 -9.1297 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License