GENERAL INFO

Title: 000188714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 F 1 N 4 O 2 S 1
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: -1829.51050025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8286 6.0957 0.9115 7.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9969 -201.7515 -196.9250 17.0201 0.9056 -0.5113

JOB |

Energies

Energy Value Units
SCF Done: -1829.51045061 Eh
Zero-point correction 0.384910 Eh
Thermal correction to Energy 0.413451 Eh
Thermal correction to Enthalpy 0.414396 Eh
Thermal correction to Gibbs Free Energy 0.320745 Eh
Sum of electronic and zero-point Energies -1829.125541 Eh
Sum of electronic and thermal Energies -1829.096999 Eh
Sum of electronic and thermal Enthalpies -1829.096055 Eh
Sum of electronic and thermal Free Energies -1829.189705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9779 5.7888 1.7367 7.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9923 -198.5831 -197.1664 16.9235 1.4329 -1.2981

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