GENERAL INFO

Title: 000244203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Br2Cl2OS2
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: -2239.95656481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7852 -1.9545 3.7027 5.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9032 -156.9752 -147.3896 4.9263 6.4606 -1.0907

JOB |

Energies

Energy Value Units
SCF Done: -2239.95653286 Eh
Zero-point correction 0.137829 Eh
Thermal correction to Energy 0.156745 Eh
Thermal correction to Enthalpy 0.157689 Eh
Thermal correction to Gibbs Free Energy 0.084312 Eh
Sum of electronic and zero-point Energies -2239.818704 Eh
Sum of electronic and thermal Energies -2239.799788 Eh
Sum of electronic and thermal Enthalpies -2239.798844 Eh
Sum of electronic and thermal Free Energies -2239.872221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6493 -1.7880 3.8815 5.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6971 -159.9995 -146.7743 5.4710 5.7598 1.0454

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