GENERAL INFO

Title: 000264100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO2S
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: -1062.78161106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6903 -3.9699 -0.0121 4.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2922 -136.3907 -107.7920 -24.6456 -0.0682 -0.0429

JOB |

Energies

Energy Value Units
SCF Done: -1062.78167767 Eh
Zero-point correction 0.203307 Eh
Thermal correction to Energy 0.219371 Eh
Thermal correction to Enthalpy 0.220315 Eh
Thermal correction to Gibbs Free Energy 0.156051 Eh
Sum of electronic and zero-point Energies -1062.578370 Eh
Sum of electronic and thermal Energies -1062.562307 Eh
Sum of electronic and thermal Enthalpies -1062.561363 Eh
Sum of electronic and thermal Free Energies -1062.625627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7079 3.6495 0.0019 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0597 -122.6596 -107.7919 33.0955 -0.0060 0.0062

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