GENERAL INFO

Title: 000255139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrOS
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: -796.299845134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1744 -4.0626 0.0356 4.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2989 -83.8345 -83.3458 1.8533 -0.0181 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -796.299832743 Eh
Zero-point correction 0.147690 Eh
Thermal correction to Energy 0.159807 Eh
Thermal correction to Enthalpy 0.160751 Eh
Thermal correction to Gibbs Free Energy 0.106635 Eh
Sum of electronic and zero-point Energies -796.152142 Eh
Sum of electronic and thermal Energies -796.140026 Eh
Sum of electronic and thermal Enthalpies -796.139082 Eh
Sum of electronic and thermal Free Energies -796.193198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3051 4.0551 0.0003 4.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4929 -83.2420 -83.3454 6.2739 0.0011 -0.0079

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