GENERAL INFO

Title: 000275605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Br2O2S
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: -844.814230436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3460 2.2626 3.1309 5.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8158 -100.1613 -98.8357 1.6087 3.8922 -5.9681

JOB |

Energies

Energy Value Units
SCF Done: -844.814205624 Eh
Zero-point correction 0.112731 Eh
Thermal correction to Energy 0.125718 Eh
Thermal correction to Enthalpy 0.126663 Eh
Thermal correction to Gibbs Free Energy 0.066901 Eh
Sum of electronic and zero-point Energies -844.701475 Eh
Sum of electronic and thermal Energies -844.688487 Eh
Sum of electronic and thermal Enthalpies -844.687543 Eh
Sum of electronic and thermal Free Energies -844.747305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8741 4.1966 -1.0915 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4112 -109.2927 -93.5663 2.2425 1.0840 1.9584

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