GENERAL INFO

Title: 000288393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Br4O2S
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: -908.430256930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5513 -0.0001 0.0002 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5047 -118.9977 -138.5488 0.0007 0.1587 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -908.430256927 Eh
Zero-point correction 0.098839 Eh
Thermal correction to Energy 0.114122 Eh
Thermal correction to Enthalpy 0.115066 Eh
Thermal correction to Gibbs Free Energy 0.052979 Eh
Sum of electronic and zero-point Energies -908.331418 Eh
Sum of electronic and thermal Energies -908.316135 Eh
Sum of electronic and thermal Enthalpies -908.315191 Eh
Sum of electronic and thermal Free Energies -908.377278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5513 0.0000 -0.0016 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9958 -118.9977 -138.5488 0.0000 -0.0054 0.0000

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