GENERAL INFO

Title: 000059657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 1 N 1 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: -1519.54992016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3600 4.2492 0.0475 4.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6831 -163.2369 -170.9546 4.7112 -7.9569 -3.8370

JOB |

Energies

Energy Value Units
SCF Done: -1519.54991752 Eh
Zero-point correction 0.458281 Eh
Thermal correction to Energy 0.483380 Eh
Thermal correction to Enthalpy 0.484324 Eh
Thermal correction to Gibbs Free Energy 0.397012 Eh
Sum of electronic and zero-point Energies -1519.091637 Eh
Sum of electronic and thermal Energies -1519.066537 Eh
Sum of electronic and thermal Enthalpies -1519.065593 Eh
Sum of electronic and thermal Free Energies -1519.152906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6718 -4.0586 0.1451 4.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2699 -163.6091 -171.0865 -3.5775 7.8006 -4.5624

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