GENERAL INFO

Title: 000215806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrO3S
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: -1098.80560635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4180 -1.6032 -1.0764 2.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1388 -119.9241 -116.8132 -4.0053 -0.2329 8.0936

JOB |

Energies

Energy Value Units
SCF Done: -1098.80559616 Eh
Zero-point correction 0.179608 Eh
Thermal correction to Energy 0.195472 Eh
Thermal correction to Enthalpy 0.196417 Eh
Thermal correction to Gibbs Free Energy 0.131588 Eh
Sum of electronic and zero-point Energies -1098.625988 Eh
Sum of electronic and thermal Energies -1098.610124 Eh
Sum of electronic and thermal Enthalpies -1098.609180 Eh
Sum of electronic and thermal Free Energies -1098.674009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7806 -1.2591 0.9935 2.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6681 -114.9707 -117.8516 13.3860 3.2333 -7.3339

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