GENERAL INFO

Title: 000153561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -733.954186214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9380 1.4865 0.3817 2.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4648 -89.5286 -101.3776 -3.7791 0.8483 5.3283

JOB |

Energies

Energy Value Units
SCF Done: -733.954183767 Eh
Zero-point correction 0.133419 Eh
Thermal correction to Energy 0.145453 Eh
Thermal correction to Enthalpy 0.146397 Eh
Thermal correction to Gibbs Free Energy 0.091257 Eh
Sum of electronic and zero-point Energies -733.820765 Eh
Sum of electronic and thermal Energies -733.808731 Eh
Sum of electronic and thermal Enthalpies -733.807787 Eh
Sum of electronic and thermal Free Energies -733.862927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8216 -0.1359 1.6654 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2005 -103.4387 -85.9415 -2.0402 5.5054 0.2483

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