GENERAL INFO

Title: 000248724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14Cl4N2S2
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: -3590.78418694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6890 -3.7583 -1.7584 4.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8454 -235.2014 -230.1205 -16.9164 5.4898 -11.1101

JOB |

Energies

Energy Value Units
SCF Done: -3590.78420950 Eh
Zero-point correction 0.297463 Eh
Thermal correction to Energy 0.325428 Eh
Thermal correction to Enthalpy 0.326373 Eh
Thermal correction to Gibbs Free Energy 0.232063 Eh
Sum of electronic and zero-point Energies -3590.486746 Eh
Sum of electronic and thermal Energies -3590.458781 Eh
Sum of electronic and thermal Enthalpies -3590.457837 Eh
Sum of electronic and thermal Free Energies -3590.552146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0538 -4.1942 -1.1706 4.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8296 -243.5638 -218.8046 8.8856 17.9372 -2.8179

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