GENERAL INFO

Title: 000260848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br4O6S2
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: -1917.21969947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0574 -0.5073 -0.0329 6.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2854 -202.1282 -215.2481 8.1010 -6.8730 -2.6503

JOB |

Energies

Energy Value Units
SCF Done: -1917.21962982 Eh
Zero-point correction 0.269929 Eh
Thermal correction to Energy 0.301286 Eh
Thermal correction to Enthalpy 0.302230 Eh
Thermal correction to Gibbs Free Energy 0.197979 Eh
Sum of electronic and zero-point Energies -1916.949701 Eh
Sum of electronic and thermal Energies -1916.918344 Eh
Sum of electronic and thermal Enthalpies -1916.917400 Eh
Sum of electronic and thermal Free Energies -1917.021651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9620 -0.8952 -0.7820 6.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3928 -198.2266 -216.1059 -5.6733 3.3509 3.3166

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