GENERAL INFO

Title: 000068714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 F 4 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: -1855.09952200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5096 0.6874 -2.0720 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0781 -207.3568 -188.1113 -25.0155 4.5160 -4.9345

JOB |

Energies

Energy Value Units
SCF Done: -1855.09944557 Eh
Zero-point correction 0.436690 Eh
Thermal correction to Energy 0.466137 Eh
Thermal correction to Enthalpy 0.467081 Eh
Thermal correction to Gibbs Free Energy 0.371309 Eh
Sum of electronic and zero-point Energies -1854.662756 Eh
Sum of electronic and thermal Energies -1854.633309 Eh
Sum of electronic and thermal Enthalpies -1854.632365 Eh
Sum of electronic and thermal Free Energies -1854.728136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5263 -0.3721 2.1392 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9871 -211.4630 -187.4742 24.3652 -6.8897 -2.5349

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