GENERAL INFO

Title: 000264151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrO2S
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: -985.637911031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3053 -1.4809 0.9970 2.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7435 -108.6325 -106.2332 -4.1629 6.7451 -1.8409

JOB |

Energies

Energy Value Units
SCF Done: -985.637915232 Eh
Zero-point correction 0.168586 Eh
Thermal correction to Energy 0.182788 Eh
Thermal correction to Enthalpy 0.183732 Eh
Thermal correction to Gibbs Free Energy 0.125129 Eh
Sum of electronic and zero-point Energies -985.469329 Eh
Sum of electronic and thermal Energies -985.455128 Eh
Sum of electronic and thermal Enthalpies -985.454184 Eh
Sum of electronic and thermal Free Energies -985.512786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4501 -1.4235 0.6885 2.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8944 -109.0582 -105.4877 -6.0491 5.6967 -2.5602

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