GENERAL INFO

Title: 000076929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 2 S 1
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: -886.166382514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -0.6361 -0.0005 0.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7187 -112.8931 -110.2333 0.0144 6.2280 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -886.166388826 Eh
Zero-point correction 0.158476 Eh
Thermal correction to Energy 0.172496 Eh
Thermal correction to Enthalpy 0.173440 Eh
Thermal correction to Gibbs Free Energy 0.112935 Eh
Sum of electronic and zero-point Energies -886.007913 Eh
Sum of electronic and thermal Energies -885.993893 Eh
Sum of electronic and thermal Enthalpies -885.992949 Eh
Sum of electronic and thermal Free Energies -886.053454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.6362 0.0001 0.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4732 -112.2648 -110.4789 -0.0175 -6.4649 -0.0039

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