GENERAL INFO

Title: 000141298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 N 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: -771.810260163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0952 -1.7088 -0.4409 4.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9267 -65.3193 -75.3131 5.5966 1.9617 1.5132

JOB |

Energies

Energy Value Units
SCF Done: -771.810324364 Eh
Zero-point correction 0.085542 Eh
Thermal correction to Energy 0.095098 Eh
Thermal correction to Enthalpy 0.096043 Eh
Thermal correction to Gibbs Free Energy 0.048141 Eh
Sum of electronic and zero-point Energies -771.724783 Eh
Sum of electronic and thermal Energies -771.715226 Eh
Sum of electronic and thermal Enthalpies -771.714282 Eh
Sum of electronic and thermal Free Energies -771.762183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0179 -1.9335 0.0404 4.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6813 -66.2704 -75.4901 9.3428 -0.2005 0.0907

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