GENERAL INFO

Title: 000084077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 F 3 N 1 O 5 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: -2017.19932637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7988 0.6768 1.6383 8.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6763 -200.1087 -192.3493 -9.6642 -8.8764 8.9113

JOB |

Energies

Energy Value Units
SCF Done: -2017.19923880 Eh
Zero-point correction 0.428392 Eh
Thermal correction to Energy 0.462586 Eh
Thermal correction to Enthalpy 0.463530 Eh
Thermal correction to Gibbs Free Energy 0.360561 Eh
Sum of electronic and zero-point Energies -2016.770847 Eh
Sum of electronic and thermal Energies -2016.736653 Eh
Sum of electronic and thermal Enthalpies -2016.735709 Eh
Sum of electronic and thermal Free Energies -2016.838678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8651 0.4648 1.3331 8.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6633 -201.4040 -194.8280 -12.0144 9.8316 -7.9927

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