GENERAL INFO

Title: 000276176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24FN7O3S
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: -1881.32719886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3301 -2.7489 3.7932 9.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9665 -196.3035 -188.5148 -11.0711 -27.6000 -1.8127

JOB |

Energies

Energy Value Units
SCF Done: -1881.32714706 Eh
Zero-point correction 0.429076 Eh
Thermal correction to Energy 0.460795 Eh
Thermal correction to Enthalpy 0.461740 Eh
Thermal correction to Gibbs Free Energy 0.363688 Eh
Sum of electronic and zero-point Energies -1880.898071 Eh
Sum of electronic and thermal Energies -1880.866352 Eh
Sum of electronic and thermal Enthalpies -1880.865407 Eh
Sum of electronic and thermal Free Energies -1880.963459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2530 -1.9021 -4.4267 9.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.5916 -195.4706 -188.7085 14.0666 -21.5141 -2.1668

Report data Creative Commons License
This HTML file Creative Commons License