GENERAL INFO

Title: 000276887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO2S
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: -948.786630802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5705 0.1557 0.7072 4.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5368 -100.2492 -94.4012 -4.5659 5.7844 -4.7111

JOB |

Energies

Energy Value Units
SCF Done: -948.786678358 Eh
Zero-point correction 0.187518 Eh
Thermal correction to Energy 0.201981 Eh
Thermal correction to Enthalpy 0.202925 Eh
Thermal correction to Gibbs Free Energy 0.142944 Eh
Sum of electronic and zero-point Energies -948.599161 Eh
Sum of electronic and thermal Energies -948.584697 Eh
Sum of electronic and thermal Enthalpies -948.583753 Eh
Sum of electronic and thermal Free Energies -948.643734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5692 -0.4619 0.5627 4.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3860 -93.9661 -101.0663 7.5128 0.4546 2.9440

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