GENERAL INFO

Title: 000269276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Br3O2S
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: -896.847277242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8765 -3.2875 1.7342 6.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2187 -116.6016 -115.2844 -2.9937 3.3563 -0.0971

JOB |

Energies

Energy Value Units
SCF Done: -896.847270904 Eh
Zero-point correction 0.130183 Eh
Thermal correction to Energy 0.146281 Eh
Thermal correction to Enthalpy 0.147225 Eh
Thermal correction to Gibbs Free Energy 0.080934 Eh
Sum of electronic and zero-point Energies -896.717088 Eh
Sum of electronic and thermal Energies -896.700990 Eh
Sum of electronic and thermal Enthalpies -896.700046 Eh
Sum of electronic and thermal Free Energies -896.766337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0238 6.4135 1.7677 6.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5690 -115.8041 -115.8012 1.9483 -1.6465 -2.5601

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