GENERAL INFO

Title: 000219589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Br2O2S
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: -1036.46029120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.8730 0.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5281 -130.1608 -124.3825 -5.5764 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1036.46026961 Eh
Zero-point correction 0.165844 Eh
Thermal correction to Energy 0.182024 Eh
Thermal correction to Enthalpy 0.182969 Eh
Thermal correction to Gibbs Free Energy 0.117599 Eh
Sum of electronic and zero-point Energies -1036.294426 Eh
Sum of electronic and thermal Energies -1036.278245 Eh
Sum of electronic and thermal Enthalpies -1036.277301 Eh
Sum of electronic and thermal Free Energies -1036.342671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.8728 0.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6943 -122.9922 -123.7117 6.4481 -0.0002 -0.0003

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