GENERAL INFO

Title: 000248735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150365
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: -2565.28568005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8441 1.2879 -2.0110 3.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7967 -228.6458 -205.7999 -1.8016 4.0649 15.6160

JOB |

Energies

Energy Value Units
SCF Done: -2565.28554942 Eh
Zero-point correction 0.372384 Eh
Thermal correction to Energy 0.403599 Eh
Thermal correction to Enthalpy 0.404543 Eh
Thermal correction to Gibbs Free Energy 0.299073 Eh
Sum of electronic and zero-point Energies -2564.913165 Eh
Sum of electronic and thermal Energies -2564.881950 Eh
Sum of electronic and thermal Enthalpies -2564.881006 Eh
Sum of electronic and thermal Free Energies -2564.986477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0140 -1.1962 1.8075 3.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3533 -233.3744 -201.6258 2.3714 -1.9158 11.7035

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