GENERAL INFO

Title: 000288499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Br4S2
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: -1272.78609104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -2.6313 2.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8746 -151.1445 -148.0546 -5.6917 0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1272.78612150 Eh
Zero-point correction 0.154891 Eh
Thermal correction to Energy 0.173886 Eh
Thermal correction to Enthalpy 0.174830 Eh
Thermal correction to Gibbs Free Energy 0.103435 Eh
Sum of electronic and zero-point Energies -1272.631230 Eh
Sum of electronic and thermal Energies -1272.612236 Eh
Sum of electronic and thermal Enthalpies -1272.611292 Eh
Sum of electronic and thermal Free Energies -1272.682687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 2.6306 2.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1335 -151.8845 -145.8069 5.8197 0.0007 -0.0006

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