GENERAL INFO

Title: 000060785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 F 1 N 3 O 2 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: -1701.52287553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0896 2.3274 1.5390 2.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7759 -189.6231 -181.1198 -38.3258 -14.9032 6.1981

JOB |

Energies

Energy Value Units
SCF Done: -1701.52280353 Eh
Zero-point correction 0.425888 Eh
Thermal correction to Energy 0.452565 Eh
Thermal correction to Enthalpy 0.453509 Eh
Thermal correction to Gibbs Free Energy 0.366137 Eh
Sum of electronic and zero-point Energies -1701.096915 Eh
Sum of electronic and thermal Energies -1701.070239 Eh
Sum of electronic and thermal Enthalpies -1701.069294 Eh
Sum of electronic and thermal Free Energies -1701.156666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8121 2.8200 0.6012 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3436 -175.4249 -186.1831 -36.5600 -0.9926 6.5356

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