GENERAL INFO

Title: 000085797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 2 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: -730.672675037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1301 0.0051 0.0000 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5731 -88.5869 -71.7330 -0.0055 0.0034 -3.9258

JOB |

Energies

Energy Value Units
SCF Done: -730.672622872 Eh
Zero-point correction 0.097108 Eh
Thermal correction to Energy 0.107485 Eh
Thermal correction to Enthalpy 0.108429 Eh
Thermal correction to Gibbs Free Energy 0.058626 Eh
Sum of electronic and zero-point Energies -730.575514 Eh
Sum of electronic and thermal Energies -730.565138 Eh
Sum of electronic and thermal Enthalpies -730.564194 Eh
Sum of electronic and thermal Free Energies -730.613997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.1298 -0.0001 5.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1069 -98.9842 -71.2139 0.0002 -2.5273 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License