GENERAL INFO

Title: 000238731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl4N2S2
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: -3437.39702324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9505 0.1159 0.2895 1.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0375 -193.8407 -187.1432 -9.8506 -10.4722 -0.4824

JOB |

Energies

Energy Value Units
SCF Done: -3437.39706167 Eh
Zero-point correction 0.252179 Eh
Thermal correction to Energy 0.277488 Eh
Thermal correction to Enthalpy 0.278432 Eh
Thermal correction to Gibbs Free Energy 0.188816 Eh
Sum of electronic and zero-point Energies -3437.144883 Eh
Sum of electronic and thermal Energies -3437.119574 Eh
Sum of electronic and thermal Enthalpies -3437.118630 Eh
Sum of electronic and thermal Free Energies -3437.208246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9637 -0.1258 0.1697 1.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1701 -193.9980 -185.9465 -10.2159 9.0936 0.0194

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