GENERAL INFO

Title: 000032418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19594
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: -3782.68586365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9666 0.3458 0.1362 4.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7620 -183.0905 -167.8588 2.5582 0.4871 5.8026

JOB |

Energies

Energy Value Units
SCF Done: -3782.68575948 Eh
Zero-point correction 0.165987 Eh
Thermal correction to Energy 0.187289 Eh
Thermal correction to Enthalpy 0.188234 Eh
Thermal correction to Gibbs Free Energy 0.110774 Eh
Sum of electronic and zero-point Energies -3782.519773 Eh
Sum of electronic and thermal Energies -3782.498470 Eh
Sum of electronic and thermal Enthalpies -3782.497526 Eh
Sum of electronic and thermal Free Energies -3782.574985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9378 -0.6407 0.1043 4.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5250 -184.7431 -165.9862 0.4772 -1.2780 2.0326

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