GENERAL INFO

Title: 000149724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1716.38498948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2899 -2.9840 1.1620 3.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.2709 -175.4280 -164.7956 -4.3902 -10.9967 1.9850

JOB |

Energies

Energy Value Units
SCF Done: -1716.38499241 Eh
Zero-point correction 0.386270 Eh
Thermal correction to Energy 0.414652 Eh
Thermal correction to Enthalpy 0.415596 Eh
Thermal correction to Gibbs Free Energy 0.325271 Eh
Sum of electronic and zero-point Energies -1715.998722 Eh
Sum of electronic and thermal Energies -1715.970340 Eh
Sum of electronic and thermal Enthalpies -1715.969396 Eh
Sum of electronic and thermal Free Energies -1716.059721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5547 -2.9774 -0.3156 3.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0505 -175.1774 -164.8734 9.4160 -8.9326 -2.7412

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