GENERAL INFO

Title: 000107692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 F 3 N 1 O 2 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: -1556.65867518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9191 -0.4008 0.2627 2.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5629 -89.4265 -90.7882 -1.5432 -12.2582 0.8672

JOB |

Energies

Energy Value Units
SCF Done: -1556.65868383 Eh
Zero-point correction 0.127304 Eh
Thermal correction to Energy 0.142305 Eh
Thermal correction to Enthalpy 0.143250 Eh
Thermal correction to Gibbs Free Energy 0.082087 Eh
Sum of electronic and zero-point Energies -1556.531380 Eh
Sum of electronic and thermal Energies -1556.516378 Eh
Sum of electronic and thermal Enthalpies -1556.515434 Eh
Sum of electronic and thermal Free Energies -1556.576597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9298 0.3225 -0.2481 2.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7782 -89.6518 -90.0291 -0.9883 12.1131 1.5253

Report data Creative Commons License
This HTML file Creative Commons License