GENERAL INFO

Title: 000126980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 3 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: -1902.41328357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9305 -0.2482 2.3464 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7378 -197.6302 -175.2122 30.1023 1.3576 5.3728

JOB |

Energies

Energy Value Units
SCF Done: -1902.41320396 Eh
Zero-point correction 0.450668 Eh
Thermal correction to Energy 0.482809 Eh
Thermal correction to Enthalpy 0.483753 Eh
Thermal correction to Gibbs Free Energy 0.383035 Eh
Sum of electronic and zero-point Energies -1901.962536 Eh
Sum of electronic and thermal Energies -1901.930395 Eh
Sum of electronic and thermal Enthalpies -1901.929451 Eh
Sum of electronic and thermal Free Energies -1902.030169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7390 -0.3205 2.5595 3.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1496 -197.3857 -175.1228 29.3126 1.5026 6.3593

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