GENERAL INFO

Title: 000234023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO2S
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: -870.235580604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6431 0.2614 0.6553 2.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6219 -90.6658 -86.3124 -4.3520 -2.8189 -3.3829

JOB |

Energies

Energy Value Units
SCF Done: -870.235588636 Eh
Zero-point correction 0.128902 Eh
Thermal correction to Energy 0.139750 Eh
Thermal correction to Enthalpy 0.140694 Eh
Thermal correction to Gibbs Free Energy 0.090335 Eh
Sum of electronic and zero-point Energies -870.106687 Eh
Sum of electronic and thermal Energies -870.095839 Eh
Sum of electronic and thermal Enthalpies -870.094894 Eh
Sum of electronic and thermal Free Energies -870.145254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5847 -0.6160 0.6520 2.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8143 -91.8640 -86.2654 -2.9081 1.6872 3.7892

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