GENERAL INFO

Title: 000282246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Br2O3S
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: -843.856660453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0056 -0.0001 -0.4602 1.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0657 -86.1569 -93.8194 -0.0017 -3.7675 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -843.856653352 Eh
Zero-point correction 0.106065 Eh
Thermal correction to Energy 0.118474 Eh
Thermal correction to Enthalpy 0.119418 Eh
Thermal correction to Gibbs Free Energy 0.064787 Eh
Sum of electronic and zero-point Energies -843.750588 Eh
Sum of electronic and thermal Energies -843.738179 Eh
Sum of electronic and thermal Enthalpies -843.737235 Eh
Sum of electronic and thermal Free Energies -843.791867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9892 -0.4948 1.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1566 -116.7757 -94.0643 -0.0001 -0.0002 -4.7355

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