GENERAL INFO

Title: 000244202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6BrCl3OS2
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: -2686.55640784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4492 -1.8788 3.7103 4.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5914 -155.0891 -144.6813 6.2966 6.6084 -1.3167

JOB |

Energies

Energy Value Units
SCF Done: -2686.55636155 Eh
Zero-point correction 0.138363 Eh
Thermal correction to Energy 0.157044 Eh
Thermal correction to Enthalpy 0.157988 Eh
Thermal correction to Gibbs Free Energy 0.085872 Eh
Sum of electronic and zero-point Energies -2686.417999 Eh
Sum of electronic and thermal Energies -2686.399318 Eh
Sum of electronic and thermal Enthalpies -2686.398374 Eh
Sum of electronic and thermal Free Energies -2686.470490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0499 -1.9529 3.9087 4.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3140 -159.1394 -143.8508 3.3486 7.7209 -0.7655

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