GENERAL INFO

Title: 000032421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 6 N 3 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: -3857.81315078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5403 0.4321 -1.4404 5.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8590 -190.2156 -170.7475 2.7441 11.3567 1.0951

JOB |

Energies

Energy Value Units
SCF Done: -3857.81312764 Eh
Zero-point correction 0.170539 Eh
Thermal correction to Energy 0.194435 Eh
Thermal correction to Enthalpy 0.195380 Eh
Thermal correction to Gibbs Free Energy 0.109574 Eh
Sum of electronic and zero-point Energies -3857.642589 Eh
Sum of electronic and thermal Energies -3857.618692 Eh
Sum of electronic and thermal Enthalpies -3857.617748 Eh
Sum of electronic and thermal Free Energies -3857.703554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5437 -0.6593 1.3372 5.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6300 -190.0729 -171.1021 0.1157 -12.2810 -0.3160

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