GENERAL INFO

Title: 000194008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 F 3 N 2 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: -1723.54458234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2417 -6.6496 -0.0048 7.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4854 -95.8149 -119.6007 -17.8374 -0.0199 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1723.54459228 Eh
Zero-point correction 0.115878 Eh
Thermal correction to Energy 0.130544 Eh
Thermal correction to Enthalpy 0.131489 Eh
Thermal correction to Gibbs Free Energy 0.073524 Eh
Sum of electronic and zero-point Energies -1723.428714 Eh
Sum of electronic and thermal Energies -1723.414048 Eh
Sum of electronic and thermal Enthalpies -1723.413104 Eh
Sum of electronic and thermal Free Energies -1723.471068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1184 6.6899 0.0001 7.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9625 -93.7055 -119.6008 -18.5617 -0.0002 0.0003

Report data Creative Commons License
This HTML file Creative Commons License