GENERAL INFO

Title: 000019203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -3551.96429854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 2.7913 -0.0903 3.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0859 -136.6359 -138.8693 -10.0206 -0.0312 -0.6709

JOB |

Energies

Energy Value Units
SCF Done: -3551.96426329 Eh
Zero-point correction 0.087514 Eh
Thermal correction to Energy 0.105489 Eh
Thermal correction to Enthalpy 0.106434 Eh
Thermal correction to Gibbs Free Energy 0.036589 Eh
Sum of electronic and zero-point Energies -3551.876750 Eh
Sum of electronic and thermal Energies -3551.858774 Eh
Sum of electronic and thermal Enthalpies -3551.857830 Eh
Sum of electronic and thermal Free Energies -3551.927675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3206 2.9480 -0.0620 3.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9835 -134.1357 -138.8755 -10.2519 0.3027 0.0154

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