GENERAL INFO

Title: 000032417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 6 N 3 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: -3782.68701566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0806 0.3187 0.1934 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6615 -183.7161 -166.5351 0.5863 -0.3434 -1.7346

JOB |

Energies

Energy Value Units
SCF Done: -3782.68700685 Eh
Zero-point correction 0.166547 Eh
Thermal correction to Energy 0.189284 Eh
Thermal correction to Enthalpy 0.190228 Eh
Thermal correction to Gibbs Free Energy 0.109104 Eh
Sum of electronic and zero-point Energies -3782.520460 Eh
Sum of electronic and thermal Energies -3782.497723 Eh
Sum of electronic and thermal Enthalpies -3782.496779 Eh
Sum of electronic and thermal Free Energies -3782.577902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0406 -0.6773 0.0770 4.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7176 -183.3162 -166.6842 1.9447 0.7652 2.1994

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