GENERAL INFO

Title: 000201308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 F 3 N 3 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: -1866.49210793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0270 3.3428 -1.2185 5.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4946 -202.7685 -186.7419 -0.8795 -16.1632 12.7101

JOB |

Energies

Energy Value Units
SCF Done: -1866.49208865 Eh
Zero-point correction 0.480359 Eh
Thermal correction to Energy 0.509890 Eh
Thermal correction to Enthalpy 0.510834 Eh
Thermal correction to Gibbs Free Energy 0.415601 Eh
Sum of electronic and zero-point Energies -1866.011730 Eh
Sum of electronic and thermal Energies -1865.982199 Eh
Sum of electronic and thermal Enthalpies -1865.981254 Eh
Sum of electronic and thermal Free Energies -1866.076487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8346 -3.5608 1.2212 5.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1331 -201.6479 -186.8952 0.9694 14.6730 14.5801

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