GENERAL INFO

Title: 000214578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28F3N3S
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: -1791.36562727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4792 3.8808 0.7820 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2258 -198.4535 -192.1454 6.4748 -3.1785 -3.2343

JOB |

Energies

Energy Value Units
SCF Done: -1791.36564985 Eh
Zero-point correction 0.477820 Eh
Thermal correction to Energy 0.504605 Eh
Thermal correction to Enthalpy 0.505549 Eh
Thermal correction to Gibbs Free Energy 0.419427 Eh
Sum of electronic and zero-point Energies -1790.887830 Eh
Sum of electronic and thermal Energies -1790.861045 Eh
Sum of electronic and thermal Enthalpies -1790.860101 Eh
Sum of electronic and thermal Free Energies -1790.946223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 -4.0044 -0.4572 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7720 -199.2366 -191.5170 -4.9944 4.0662 -2.5596

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