GENERAL INFO

Title: 000059452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 Cl 2 F 6 N 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: -3145.70404138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5508 0.5155 -3.7915 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2097 -216.9601 -197.5194 -12.6963 3.5012 -5.8068

JOB |

Energies

Energy Value Units
SCF Done: -3145.70400542 Eh
Zero-point correction 0.200681 Eh
Thermal correction to Energy 0.225952 Eh
Thermal correction to Enthalpy 0.226896 Eh
Thermal correction to Gibbs Free Energy 0.140670 Eh
Sum of electronic and zero-point Energies -3145.503324 Eh
Sum of electronic and thermal Energies -3145.478053 Eh
Sum of electronic and thermal Enthalpies -3145.477109 Eh
Sum of electronic and thermal Free Energies -3145.563336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5274 0.7303 3.7781 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0136 -217.2874 -198.0236 10.9236 4.0940 7.2310

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