GENERAL INFO

Title: 000188728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 O 1 S 1
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: -717.807442921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 -2.0379 0.0006 2.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9468 -56.0725 -73.8980 4.0101 -0.0009 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -717.807447621 Eh
Zero-point correction 0.090539 Eh
Thermal correction to Energy 0.099531 Eh
Thermal correction to Enthalpy 0.100475 Eh
Thermal correction to Gibbs Free Energy 0.055385 Eh
Sum of electronic and zero-point Energies -717.716909 Eh
Sum of electronic and thermal Energies -717.707916 Eh
Sum of electronic and thermal Enthalpies -717.706972 Eh
Sum of electronic and thermal Free Energies -717.752063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2129 2.0569 -0.0002 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1150 -55.5895 -73.8984 -4.0826 0.0000 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License