GENERAL INFO

Title: 000139052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -731.871054195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 3.2013 0.0064 3.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7110 -85.4359 -87.1232 -0.0045 -0.6520 -0.0298

JOB |

Energies

Energy Value Units
SCF Done: -731.871054939 Eh
Zero-point correction 0.118228 Eh
Thermal correction to Energy 0.130817 Eh
Thermal correction to Enthalpy 0.131762 Eh
Thermal correction to Gibbs Free Energy 0.073395 Eh
Sum of electronic and zero-point Energies -731.752827 Eh
Sum of electronic and thermal Energies -731.740238 Eh
Sum of electronic and thermal Enthalpies -731.739293 Eh
Sum of electronic and thermal Free Energies -731.797660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -3.2012 -0.0213 3.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6999 -87.8525 -87.1339 -0.0084 0.6740 0.0356

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