GENERAL INFO

Title: 000241187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrCl2N2S
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: -1863.45081419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1837 -0.3738 0.3877 1.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0212 -128.9867 -128.0966 -4.0859 4.0244 7.6039

JOB |

Energies

Energy Value Units
SCF Done: -1863.45080436 Eh
Zero-point correction 0.153073 Eh
Thermal correction to Energy 0.169370 Eh
Thermal correction to Enthalpy 0.170314 Eh
Thermal correction to Gibbs Free Energy 0.103354 Eh
Sum of electronic and zero-point Energies -1863.297731 Eh
Sum of electronic and thermal Energies -1863.281435 Eh
Sum of electronic and thermal Enthalpies -1863.280491 Eh
Sum of electronic and thermal Free Energies -1863.347450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2055 0.4872 0.0014 1.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6071 -135.7514 -120.9275 -6.3347 -0.0163 -0.1595

Report data Creative Commons License
This HTML file Creative Commons License