GENERAL INFO

Title: 000188710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 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: -1790.25379791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9044 -5.8264 3.3970 7.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0017 -193.6253 -184.2336 7.4420 2.4597 6.5584

JOB |

Energies

Energy Value Units
SCF Done: -1790.25379551 Eh
Zero-point correction 0.357918 Eh
Thermal correction to Energy 0.384479 Eh
Thermal correction to Enthalpy 0.385423 Eh
Thermal correction to Gibbs Free Energy 0.297310 Eh
Sum of electronic and zero-point Energies -1789.895877 Eh
Sum of electronic and thermal Energies -1789.869317 Eh
Sum of electronic and thermal Enthalpies -1789.868373 Eh
Sum of electronic and thermal Free Energies -1789.956486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2062 5.6882 3.4482 7.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7863 -191.2056 -183.8357 6.7350 -0.8279 -6.5764

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