GENERAL INFO

Title: 000138448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72111
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: -774.076567585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0826 0.1662 -0.0004 2.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1849 -77.4153 -83.6924 -4.4427 0.0017 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -774.076580841 Eh
Zero-point correction 0.117029 Eh
Thermal correction to Energy 0.127022 Eh
Thermal correction to Enthalpy 0.127966 Eh
Thermal correction to Gibbs Free Energy 0.080010 Eh
Sum of electronic and zero-point Energies -773.959552 Eh
Sum of electronic and thermal Energies -773.949559 Eh
Sum of electronic and thermal Enthalpies -773.948615 Eh
Sum of electronic and thermal Free Energies -773.996570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0754 -0.2415 0.0004 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9071 -77.2300 -83.6924 4.1538 -0.0021 -0.0003

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