GENERAL INFO

Title: 000132784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 F 5 N 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: -1917.17886730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9889 5.8820 4.5127 7.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3442 -192.4590 -183.1953 -10.9358 0.0451 0.6165

JOB |

Energies

Energy Value Units
SCF Done: -1917.17884783 Eh
Zero-point correction 0.428319 Eh
Thermal correction to Energy 0.458065 Eh
Thermal correction to Enthalpy 0.459009 Eh
Thermal correction to Gibbs Free Energy 0.363236 Eh
Sum of electronic and zero-point Energies -1916.750529 Eh
Sum of electronic and thermal Energies -1916.720783 Eh
Sum of electronic and thermal Enthalpies -1916.719838 Eh
Sum of electronic and thermal Free Energies -1916.815612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3506 -5.6003 -4.7699 7.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4441 -194.4819 -182.4409 11.0976 0.8820 -0.1138

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