GENERAL INFO

Title: 000050302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 F 3 N 4 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: -1919.42465999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4388 7.6621 0.0316 7.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5228 -197.3611 -200.5086 22.6126 -8.1748 1.0323

JOB |

Energies

Energy Value Units
SCF Done: -1919.42465657 Eh
Zero-point correction 0.448946 Eh
Thermal correction to Energy 0.480467 Eh
Thermal correction to Enthalpy 0.481411 Eh
Thermal correction to Gibbs Free Energy 0.382035 Eh
Sum of electronic and zero-point Energies -1918.975711 Eh
Sum of electronic and thermal Energies -1918.944189 Eh
Sum of electronic and thermal Enthalpies -1918.943245 Eh
Sum of electronic and thermal Free Energies -1919.042622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6953 7.6357 -0.3423 7.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1622 -192.6893 -200.5267 22.7969 -9.2971 -0.0078

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