GENERAL INFO

Title: 000219081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24F3N3O2S
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: -1863.14439308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7547 3.8141 -2.9373 4.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3977 -195.5911 -196.6292 24.8720 -32.3953 13.1349

JOB |

Energies

Energy Value Units
SCF Done: -1863.14435288 Eh
Zero-point correction 0.425902 Eh
Thermal correction to Energy 0.455161 Eh
Thermal correction to Enthalpy 0.456105 Eh
Thermal correction to Gibbs Free Energy 0.360800 Eh
Sum of electronic and zero-point Energies -1862.718451 Eh
Sum of electronic and thermal Energies -1862.689192 Eh
Sum of electronic and thermal Enthalpies -1862.688248 Eh
Sum of electronic and thermal Free Energies -1862.783552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2441 4.3142 0.3060 4.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1776 -183.2188 -184.7261 36.5244 -9.6308 3.2521

Report data Creative Commons License
This HTML file Creative Commons License