GENERAL INFO

Title: 000183419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 F 2 N 5 O 3 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: -2021.15995858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 -3.3792 -2.3320 4.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2492 -175.0697 -161.1643 -1.0734 27.2328 -11.6859

JOB |

Energies

Energy Value Units
SCF Done: -2021.15992051 Eh
Zero-point correction 0.263521 Eh
Thermal correction to Energy 0.289177 Eh
Thermal correction to Enthalpy 0.290121 Eh
Thermal correction to Gibbs Free Energy 0.201068 Eh
Sum of electronic and zero-point Energies -2020.896400 Eh
Sum of electronic and thermal Energies -2020.870743 Eh
Sum of electronic and thermal Enthalpies -2020.869799 Eh
Sum of electronic and thermal Free Energies -2020.958852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2466 -3.1760 2.4506 4.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1226 -173.1256 -160.7866 5.4002 25.9733 13.3110

Report data Creative Commons License
This HTML file Creative Commons License