GENERAL INFO

Title: 000234389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO3S
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: -1022.70258364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5977 -2.0324 1.1966 2.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2949 -106.6353 -103.0674 -1.5700 5.7939 2.1630

JOB |

Energies

Energy Value Units
SCF Done: -1022.70254764 Eh
Zero-point correction 0.167734 Eh
Thermal correction to Energy 0.182941 Eh
Thermal correction to Enthalpy 0.183885 Eh
Thermal correction to Gibbs Free Energy 0.122348 Eh
Sum of electronic and zero-point Energies -1022.534814 Eh
Sum of electronic and thermal Energies -1022.519607 Eh
Sum of electronic and thermal Enthalpies -1022.518663 Eh
Sum of electronic and thermal Free Energies -1022.580200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7652 -1.6109 1.5500 2.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7836 -104.4720 -104.1918 -1.1492 5.3969 1.6166

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