GENERAL INFO

Title: 000276890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO3S
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: -945.344377413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2367 -2.1339 -1.0134 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0988 -99.8666 -92.4621 8.6331 6.1634 -2.9417

JOB |

Energies

Energy Value Units
SCF Done: -945.344429951 Eh
Zero-point correction 0.132822 Eh
Thermal correction to Energy 0.146231 Eh
Thermal correction to Enthalpy 0.147175 Eh
Thermal correction to Gibbs Free Energy 0.089596 Eh
Sum of electronic and zero-point Energies -945.211608 Eh
Sum of electronic and thermal Energies -945.198199 Eh
Sum of electronic and thermal Enthalpies -945.197255 Eh
Sum of electronic and thermal Free Energies -945.254834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0179 -2.4636 0.0756 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3306 -99.1920 -91.5844 13.7861 1.3460 2.0096

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