GENERAL INFO

Title: 000248734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19F3N2S3
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: -2565.28559638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1437 0.8582 -1.4024 4.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0295 -209.6930 -217.0937 -0.4679 0.3046 -7.5769

JOB |

Energies

Energy Value Units
SCF Done: -2565.28545115 Eh
Zero-point correction 0.372517 Eh
Thermal correction to Energy 0.403709 Eh
Thermal correction to Enthalpy 0.404653 Eh
Thermal correction to Gibbs Free Energy 0.297732 Eh
Sum of electronic and zero-point Energies -2564.912934 Eh
Sum of electronic and thermal Energies -2564.881742 Eh
Sum of electronic and thermal Enthalpies -2564.880798 Eh
Sum of electronic and thermal Free Energies -2564.987719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1821 -0.1507 -1.5363 4.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6429 -212.3219 -213.9083 -2.0169 0.9141 8.3350

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