GENERAL INFO

Title: 000031866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 F 1 N 3 O 4 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: -2553.54169789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5323 4.8433 -0.9185 5.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9302 -176.1398 -201.2216 -20.2137 -3.0357 -4.6570

JOB |

Energies

Energy Value Units
SCF Done: -2553.54165418 Eh
Zero-point correction 0.331528 Eh
Thermal correction to Energy 0.361255 Eh
Thermal correction to Enthalpy 0.362199 Eh
Thermal correction to Gibbs Free Energy 0.266684 Eh
Sum of electronic and zero-point Energies -2553.210126 Eh
Sum of electronic and thermal Energies -2553.180399 Eh
Sum of electronic and thermal Enthalpies -2553.179455 Eh
Sum of electronic and thermal Free Energies -2553.274970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4581 4.5251 -0.3590 5.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1041 -183.1013 -203.4072 23.4271 -9.5521 0.0955

Report data Creative Commons License
This HTML file Creative Commons License