GENERAL INFO

Title: 000118877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 F 3 N 3 O 1 S 2
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: -2147.94295413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2827 0.3511 4.7556 5.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0027 -176.0038 -194.9095 2.1776 19.0882 -1.7980

JOB |

Energies

Energy Value Units
SCF Done: -2147.94282439 Eh
Zero-point correction 0.413018 Eh
Thermal correction to Energy 0.443767 Eh
Thermal correction to Enthalpy 0.444711 Eh
Thermal correction to Gibbs Free Energy 0.347247 Eh
Sum of electronic and zero-point Energies -2147.529806 Eh
Sum of electronic and thermal Energies -2147.499057 Eh
Sum of electronic and thermal Enthalpies -2147.498113 Eh
Sum of electronic and thermal Free Energies -2147.595577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7089 0.6788 -4.3921 5.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1812 -175.9068 -189.1716 1.6843 -19.2939 1.2018

Report data Creative Commons License
This HTML file Creative Commons License