GENERAL INFO

Title: 000248733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150367
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: -2565.28527665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 -1.2479 2.6674 2.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6888 -202.7960 -218.5206 -18.6484 4.5263 5.6212

JOB |

Energies

Energy Value Units
SCF Done: -2565.28517449 Eh
Zero-point correction 0.372959 Eh
Thermal correction to Energy 0.404086 Eh
Thermal correction to Enthalpy 0.405030 Eh
Thermal correction to Gibbs Free Energy 0.300352 Eh
Sum of electronic and zero-point Energies -2564.912215 Eh
Sum of electronic and thermal Energies -2564.881088 Eh
Sum of electronic and thermal Enthalpies -2564.880144 Eh
Sum of electronic and thermal Free Energies -2564.984822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3107 1.7863 -2.3902 3.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4445 -209.6466 -215.0677 10.3758 0.2683 7.8411

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