GENERAL INFO

Title: 000212855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrOS
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: -948.455596591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4709 -3.3949 1.8871 4.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8354 -113.8885 -93.2559 9.0389 0.7835 -1.2556

JOB |

Energies

Energy Value Units
SCF Done: -948.455542325 Eh
Zero-point correction 0.171177 Eh
Thermal correction to Energy 0.184833 Eh
Thermal correction to Enthalpy 0.185777 Eh
Thermal correction to Gibbs Free Energy 0.127873 Eh
Sum of electronic and zero-point Energies -948.284366 Eh
Sum of electronic and thermal Energies -948.270710 Eh
Sum of electronic and thermal Enthalpies -948.269765 Eh
Sum of electronic and thermal Free Energies -948.327670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 -3.7626 1.4533 4.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9477 -110.6282 -93.4429 13.9012 0.1835 -2.8249

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