GENERAL INFO

Title: 000269617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrO3S
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: -1060.63019608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1005 2.2318 -2.5548 3.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7999 -102.4704 -118.4221 10.8327 -8.8491 6.1519

JOB |

Energies

Energy Value Units
SCF Done: -1060.63022511 Eh
Zero-point correction 0.171493 Eh
Thermal correction to Energy 0.187483 Eh
Thermal correction to Enthalpy 0.188427 Eh
Thermal correction to Gibbs Free Energy 0.124359 Eh
Sum of electronic and zero-point Energies -1060.458732 Eh
Sum of electronic and thermal Energies -1060.442743 Eh
Sum of electronic and thermal Enthalpies -1060.441798 Eh
Sum of electronic and thermal Free Energies -1060.505866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2198 -0.5277 -3.3100 3.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8977 -101.9520 -119.0424 4.8337 15.3268 2.9729

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