GENERAL INFO

Title: 000206236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24BrN2S
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1295.92578838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1268 2.6268 0.0023 14.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8831 -136.4133 -139.1274 7.4880 -2.3234 2.1862

JOB |

Energies

Energy Value Units
SCF Done: -1295.92576099 Eh
Zero-point correction 0.397874 Eh
Thermal correction to Energy 0.420076 Eh
Thermal correction to Enthalpy 0.421020 Eh
Thermal correction to Gibbs Free Energy 0.345212 Eh
Sum of electronic and zero-point Energies -1295.527887 Eh
Sum of electronic and thermal Energies -1295.505685 Eh
Sum of electronic and thermal Enthalpies -1295.504741 Eh
Sum of electronic and thermal Free Energies -1295.580549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0736 9.5350 -0.2736 16.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2260 -115.1378 -138.5201 28.6115 -1.4980 2.6451

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