GENERAL INFO

Title: 000232068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO3S
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: -1137.92250136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2293 2.9004 -1.3581 6.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9876 -129.6539 -116.7863 -3.4073 0.6782 9.8522

JOB |

Energies

Energy Value Units
SCF Done: -1137.92244456 Eh
Zero-point correction 0.204252 Eh
Thermal correction to Energy 0.221637 Eh
Thermal correction to Enthalpy 0.222581 Eh
Thermal correction to Gibbs Free Energy 0.154706 Eh
Sum of electronic and zero-point Energies -1137.718192 Eh
Sum of electronic and thermal Energies -1137.700808 Eh
Sum of electronic and thermal Enthalpies -1137.699864 Eh
Sum of electronic and thermal Free Energies -1137.767739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1286 -0.5097 -3.3216 6.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4146 -111.7965 -133.9293 -1.5994 -8.2857 -2.6323

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