GENERAL INFO

Title: 000184441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 S 2
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: -1116.73187713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4535 -0.7099 0.0008 1.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2618 -80.1842 -93.5848 -0.3331 0.0043 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -1116.73193361 Eh
Zero-point correction 0.101681 Eh
Thermal correction to Energy 0.111883 Eh
Thermal correction to Enthalpy 0.112827 Eh
Thermal correction to Gibbs Free Energy 0.062189 Eh
Sum of electronic and zero-point Energies -1116.630252 Eh
Sum of electronic and thermal Energies -1116.620051 Eh
Sum of electronic and thermal Enthalpies -1116.619107 Eh
Sum of electronic and thermal Free Energies -1116.669744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 0.5864 0.0004 1.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8845 -79.9500 -93.5851 -0.8331 -0.0063 0.0063

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