GENERAL INFO

Title: 000134140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 F 3 N 6 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: -1952.58184356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 -3.5575 -0.5616 3.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2978 -189.3384 -205.9082 -30.4925 -5.9820 0.2829

JOB |

Energies

Energy Value Units
SCF Done: -1952.58175720 Eh
Zero-point correction 0.448145 Eh
Thermal correction to Energy 0.478290 Eh
Thermal correction to Enthalpy 0.479235 Eh
Thermal correction to Gibbs Free Energy 0.385375 Eh
Sum of electronic and zero-point Energies -1952.133612 Eh
Sum of electronic and thermal Energies -1952.103467 Eh
Sum of electronic and thermal Enthalpies -1952.102523 Eh
Sum of electronic and thermal Free Energies -1952.196382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8219 -3.5879 0.1705 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9366 -190.0620 -205.7026 30.8124 -2.3170 1.1275

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