GENERAL INFO

Title: 000200566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 1 N 3 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: -1589.69085994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6551 1.3061 -0.0422 3.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3569 -182.5232 -175.4255 9.2797 -7.2704 -4.2921

JOB |

Energies

Energy Value Units
SCF Done: -1589.69080068 Eh
Zero-point correction 0.440788 Eh
Thermal correction to Energy 0.466484 Eh
Thermal correction to Enthalpy 0.467428 Eh
Thermal correction to Gibbs Free Energy 0.382755 Eh
Sum of electronic and zero-point Energies -1589.250013 Eh
Sum of electronic and thermal Energies -1589.224317 Eh
Sum of electronic and thermal Enthalpies -1589.223372 Eh
Sum of electronic and thermal Free Energies -1589.308046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6746 -1.1475 -0.4984 3.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6407 -181.4759 -177.3657 11.5286 3.8294 3.1773

Report data Creative Commons License
This HTML file Creative Commons License