GENERAL INFO

Title: 000222770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19BrN2O2S
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: -1291.09575895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1661 -10.2953 2.9704 10.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8846 -145.9461 -143.6128 26.0411 -2.2181 6.7985

JOB |

Energies

Energy Value Units
SCF Done: -1291.09566142 Eh
Zero-point correction 0.317092 Eh
Thermal correction to Energy 0.340542 Eh
Thermal correction to Enthalpy 0.341486 Eh
Thermal correction to Gibbs Free Energy 0.261538 Eh
Sum of electronic and zero-point Energies -1290.778569 Eh
Sum of electronic and thermal Energies -1290.755120 Eh
Sum of electronic and thermal Enthalpies -1290.754176 Eh
Sum of electronic and thermal Free Energies -1290.834124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5713 10.6074 1.4140 10.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8314 -145.3961 -140.6232 29.3080 -1.2342 -5.2517

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