GENERAL INFO

Title: 000087977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 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: -774.073759068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3240 -0.6421 0.0661 1.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6299 -71.4263 -83.1883 1.8459 -0.2561 -0.8276

JOB |

Energies

Energy Value Units
SCF Done: -774.073763731 Eh
Zero-point correction 0.116447 Eh
Thermal correction to Energy 0.127377 Eh
Thermal correction to Enthalpy 0.128321 Eh
Thermal correction to Gibbs Free Energy 0.076884 Eh
Sum of electronic and zero-point Energies -773.957317 Eh
Sum of electronic and thermal Energies -773.946387 Eh
Sum of electronic and thermal Enthalpies -773.945443 Eh
Sum of electronic and thermal Free Energies -773.996879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3301 0.6327 0.0199 1.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4249 -71.3144 -83.2432 2.0089 0.0312 0.0402

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