GENERAL INFO

Title: 000267419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Br2O2S
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: -1114.82123891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -6.1861 0.0017 6.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2432 -135.9685 -128.3567 0.0001 0.0002 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1114.82123891 Eh
Zero-point correction 0.219788 Eh
Thermal correction to Energy 0.239237 Eh
Thermal correction to Enthalpy 0.240181 Eh
Thermal correction to Gibbs Free Energy 0.165615 Eh
Sum of electronic and zero-point Energies -1114.601451 Eh
Sum of electronic and thermal Energies -1114.582002 Eh
Sum of electronic and thermal Enthalpies -1114.581058 Eh
Sum of electronic and thermal Free Energies -1114.655624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.1861 0.0006 6.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2433 -129.9455 -128.3567 0.0000 0.0000 0.0004

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