GENERAL INFO

Title: 000090257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 Br 4 O 6 S 1
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: -1710.89662553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8226 2.9088 0.2686 4.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3263 -222.4907 -220.3346 -14.7644 -3.3426 12.7834

JOB |

Energies

Energy Value Units
SCF Done: -1710.89663798 Eh
Zero-point correction 0.319148 Eh
Thermal correction to Energy 0.352715 Eh
Thermal correction to Enthalpy 0.353659 Eh
Thermal correction to Gibbs Free Energy 0.250188 Eh
Sum of electronic and zero-point Energies -1710.577490 Eh
Sum of electronic and thermal Energies -1710.543923 Eh
Sum of electronic and thermal Enthalpies -1710.542979 Eh
Sum of electronic and thermal Free Energies -1710.646450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0935 2.5653 0.5886 4.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7211 -224.1088 -218.9103 -17.3089 -3.4385 13.6597

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