GENERAL INFO

Title: 000177369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 F 2 N 5 O 1 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: -1793.40777059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3324 3.1356 -6.5302 7.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2738 -188.7174 -190.3177 -13.0765 7.6559 6.3740

JOB |

Energies

Energy Value Units
SCF Done: -1793.40763801 Eh
Zero-point correction 0.348151 Eh
Thermal correction to Energy 0.375371 Eh
Thermal correction to Enthalpy 0.376316 Eh
Thermal correction to Gibbs Free Energy 0.287079 Eh
Sum of electronic and zero-point Energies -1793.059487 Eh
Sum of electronic and thermal Energies -1793.032267 Eh
Sum of electronic and thermal Enthalpies -1793.031322 Eh
Sum of electronic and thermal Free Energies -1793.120559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1924 -6.8301 -2.4858 7.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5794 -197.1008 -183.4693 -14.5685 3.3768 -1.7917

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