GENERAL INFO

Title: 000123250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 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: -718.780550458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3365 -0.4000 0.0001 1.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1925 -69.6312 -79.5147 2.3564 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -718.780543433 Eh
Zero-point correction 0.102128 Eh
Thermal correction to Energy 0.110319 Eh
Thermal correction to Enthalpy 0.111264 Eh
Thermal correction to Gibbs Free Energy 0.067611 Eh
Sum of electronic and zero-point Energies -718.678415 Eh
Sum of electronic and thermal Energies -718.670224 Eh
Sum of electronic and thermal Enthalpies -718.669280 Eh
Sum of electronic and thermal Free Energies -718.712933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3685 -0.2701 0.0001 1.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5730 -66.8766 -79.5155 3.1292 -0.0007 0.0006

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