GENERAL INFO

Title: 000003352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 2 F 6 N 4 O 1 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: -2669.27893250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9043 -5.6018 4.3599 9.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4125 -178.6230 -162.3371 -18.7670 8.6668 3.6236

JOB |

Energies

Energy Value Units
SCF Done: -2669.27888764 Eh
Zero-point correction 0.151844 Eh
Thermal correction to Energy 0.177905 Eh
Thermal correction to Enthalpy 0.178849 Eh
Thermal correction to Gibbs Free Energy 0.089154 Eh
Sum of electronic and zero-point Energies -2669.127044 Eh
Sum of electronic and thermal Energies -2669.100983 Eh
Sum of electronic and thermal Enthalpies -2669.100039 Eh
Sum of electronic and thermal Free Energies -2669.189734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6661 -1.9916 -7.0132 9.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1713 -169.8130 -173.9381 10.2759 19.1331 -9.8304

Report data Creative Commons License
This HTML file Creative Commons License