GENERAL INFO

Title: 000230768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrO3S
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: -946.448363148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7682 -0.2996 1.1790 3.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9493 -90.2299 -97.5509 9.3488 8.1862 2.0763

JOB |

Energies

Energy Value Units
SCF Done: -946.448377350 Eh
Zero-point correction 0.152949 Eh
Thermal correction to Energy 0.167653 Eh
Thermal correction to Enthalpy 0.168597 Eh
Thermal correction to Gibbs Free Energy 0.110593 Eh
Sum of electronic and zero-point Energies -946.295428 Eh
Sum of electronic and thermal Energies -946.280724 Eh
Sum of electronic and thermal Enthalpies -946.279780 Eh
Sum of electronic and thermal Free Energies -946.337784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5039 1.2877 1.3209 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6555 -84.6210 -98.3262 7.8509 -7.9257 -3.4007

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