GENERAL INFO

Title: 000284494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2O4S2
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: -2633.36897370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2238 -12.4590 0.0407 12.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8751 -175.9600 -165.0492 -0.3255 -14.7627 -0.1834

JOB |

Energies

Energy Value Units
SCF Done: -2633.36897551 Eh
Zero-point correction 0.258297 Eh
Thermal correction to Energy 0.283899 Eh
Thermal correction to Enthalpy 0.284844 Eh
Thermal correction to Gibbs Free Energy 0.197223 Eh
Sum of electronic and zero-point Energies -2633.110679 Eh
Sum of electronic and thermal Energies -2633.085076 Eh
Sum of electronic and thermal Enthalpies -2633.084132 Eh
Sum of electronic and thermal Free Energies -2633.171753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1694 12.4598 -0.0098 12.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4568 -168.8786 -166.4741 0.3556 14.8794 -0.1811

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