GENERAL INFO

Title: 000240572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14Cl4N2S2
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: -3476.65567899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 0.3129 0.2853 2.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9435 -198.9431 -193.3353 13.7055 -10.4648 1.2650

JOB |

Energies

Energy Value Units
SCF Done: -3476.65568275 Eh
Zero-point correction 0.279348 Eh
Thermal correction to Energy 0.306404 Eh
Thermal correction to Enthalpy 0.307348 Eh
Thermal correction to Gibbs Free Energy 0.214005 Eh
Sum of electronic and zero-point Energies -3476.376335 Eh
Sum of electronic and thermal Energies -3476.349279 Eh
Sum of electronic and thermal Enthalpies -3476.348335 Eh
Sum of electronic and thermal Free Energies -3476.441677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6470 0.3343 0.1188 2.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3332 -198.6047 -192.1180 14.0758 -9.1318 0.3509

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