GENERAL INFO

Title: 000161204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 1 N 1 O 2 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: -848.044197447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9683 1.0735 1.9927 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0778 -79.3110 -89.3391 -0.3899 4.1863 -3.1784

JOB |

Energies

Energy Value Units
SCF Done: -848.044200831 Eh
Zero-point correction 0.110509 Eh
Thermal correction to Energy 0.122013 Eh
Thermal correction to Enthalpy 0.122957 Eh
Thermal correction to Gibbs Free Energy 0.070082 Eh
Sum of electronic and zero-point Energies -847.933692 Eh
Sum of electronic and thermal Energies -847.922188 Eh
Sum of electronic and thermal Enthalpies -847.921244 Eh
Sum of electronic and thermal Free Energies -847.974119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9532 -3.2991 -1.1225 4.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1794 -87.4891 -82.6576 6.0596 0.2513 -6.7026

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