GENERAL INFO

Title: 000291836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Br2N2O3S
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: -1377.76696077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7173 -2.2228 6.2254 6.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7797 -154.6135 -171.7643 -12.3629 -21.6368 3.9179

JOB |

Energies

Energy Value Units
SCF Done: -1377.76689883 Eh
Zero-point correction 0.285837 Eh
Thermal correction to Energy 0.311262 Eh
Thermal correction to Enthalpy 0.312206 Eh
Thermal correction to Gibbs Free Energy 0.224153 Eh
Sum of electronic and zero-point Energies -1377.481062 Eh
Sum of electronic and thermal Energies -1377.455637 Eh
Sum of electronic and thermal Enthalpies -1377.454693 Eh
Sum of electronic and thermal Free Energies -1377.542746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8046 0.3355 6.5920 6.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5441 -158.2627 -172.8656 -20.3434 -20.2884 -7.3745

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