GENERAL INFO

Title: 000284118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrN2O2S
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: -1132.98388020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4616 -4.4306 -0.4047 6.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1265 -132.6486 -110.8215 1.3970 -6.5408 3.1284

JOB |

Energies

Energy Value Units
SCF Done: -1132.98390913 Eh
Zero-point correction 0.186528 Eh
Thermal correction to Energy 0.202923 Eh
Thermal correction to Enthalpy 0.203867 Eh
Thermal correction to Gibbs Free Energy 0.140022 Eh
Sum of electronic and zero-point Energies -1132.797381 Eh
Sum of electronic and thermal Energies -1132.780986 Eh
Sum of electronic and thermal Enthalpies -1132.780042 Eh
Sum of electronic and thermal Free Energies -1132.843887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0931 -5.1848 1.8029 6.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1934 -135.5792 -109.0700 3.9185 -5.7354 0.7181

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