GENERAL INFO

Title: 000220258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrO2S
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: -1023.51403569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1040 1.9620 -5.9068 6.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8876 -104.8812 -122.1629 -7.0993 -1.4895 1.7064

JOB |

Energies

Energy Value Units
SCF Done: -1023.51408003 Eh
Zero-point correction 0.174809 Eh
Thermal correction to Energy 0.189498 Eh
Thermal correction to Enthalpy 0.190442 Eh
Thermal correction to Gibbs Free Energy 0.131084 Eh
Sum of electronic and zero-point Energies -1023.339271 Eh
Sum of electronic and thermal Energies -1023.324582 Eh
Sum of electronic and thermal Enthalpies -1023.323638 Eh
Sum of electronic and thermal Free Energies -1023.382996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 1.1359 -6.1059 6.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5915 -107.7997 -118.5705 -8.5593 0.7006 8.6553

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