GENERAL INFO

Title: 000286831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO4S
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: -1059.58194000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 3.3265 -1.8201 4.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2742 -112.7017 -110.0875 -8.2131 6.7599 2.3895

JOB |

Energies

Energy Value Units
SCF Done: -1059.58188174 Eh
Zero-point correction 0.163697 Eh
Thermal correction to Energy 0.179182 Eh
Thermal correction to Enthalpy 0.180126 Eh
Thermal correction to Gibbs Free Energy 0.118461 Eh
Sum of electronic and zero-point Energies -1059.418185 Eh
Sum of electronic and thermal Energies -1059.402700 Eh
Sum of electronic and thermal Enthalpies -1059.401756 Eh
Sum of electronic and thermal Free Energies -1059.463420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1959 3.8086 -1.3248 4.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2032 -104.1537 -109.2629 20.7056 -3.3953 0.9873

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