GENERAL INFO

Title: 000248730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H16Cl6N2S3
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: -5024.06302884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3790 3.0274 -0.0446 5.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9421 -281.0171 -271.4207 -2.9613 0.3033 -14.6448

JOB |

Energies

Energy Value Units
SCF Done: -5024.06293310 Eh
Zero-point correction 0.339645 Eh
Thermal correction to Energy 0.375862 Eh
Thermal correction to Enthalpy 0.376806 Eh
Thermal correction to Gibbs Free Energy 0.257443 Eh
Sum of electronic and zero-point Energies -5023.723288 Eh
Sum of electronic and thermal Energies -5023.687071 Eh
Sum of electronic and thermal Enthalpies -5023.686127 Eh
Sum of electronic and thermal Free Energies -5023.805490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6987 -2.3934 -0.7245 5.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.3155 -285.2969 -265.5301 0.8144 0.7524 11.6642

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