GENERAL INFO

Title: 000034600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 F 3 N 3 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: -1790.17823076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6047 0.6937 2.5239 5.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1940 -173.2298 -197.7310 4.7930 -9.1852 1.5374

JOB |

Energies

Energy Value Units
SCF Done: -1790.17821144 Eh
Zero-point correction 0.454206 Eh
Thermal correction to Energy 0.482076 Eh
Thermal correction to Enthalpy 0.483020 Eh
Thermal correction to Gibbs Free Energy 0.393893 Eh
Sum of electronic and zero-point Energies -1789.724005 Eh
Sum of electronic and thermal Energies -1789.696135 Eh
Sum of electronic and thermal Enthalpies -1789.695191 Eh
Sum of electronic and thermal Free Energies -1789.784318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5695 -0.7581 -2.5692 5.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5873 -173.1642 -197.7298 -4.3381 8.8138 1.5596

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