GENERAL INFO

Title: 000071805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -2360.52651013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1979 -8.6959 1.4915 8.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5627 -171.5191 -171.7171 -3.9677 -24.9523 -0.3914

JOB |

Energies

Energy Value Units
SCF Done: -2360.52653612 Eh
Zero-point correction 0.256949 Eh
Thermal correction to Energy 0.281867 Eh
Thermal correction to Enthalpy 0.282811 Eh
Thermal correction to Gibbs Free Energy 0.200462 Eh
Sum of electronic and zero-point Energies -2360.269588 Eh
Sum of electronic and thermal Energies -2360.244670 Eh
Sum of electronic and thermal Enthalpies -2360.243725 Eh
Sum of electronic and thermal Free Energies -2360.326074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0484 8.8291 0.4781 8.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9485 -170.7966 -172.4706 -4.8377 25.3055 -0.1190

Report data Creative Commons License
This HTML file Creative Commons License