GENERAL INFO

Title: 000111221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 Cl 2 O 2 S 2
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: -2478.66966224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3032 0.0000 2.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5153 -155.0644 -156.6970 0.0000 0.0013 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2478.66966224 Eh
Zero-point correction 0.169228 Eh
Thermal correction to Energy 0.187032 Eh
Thermal correction to Enthalpy 0.187976 Eh
Thermal correction to Gibbs Free Energy 0.121815 Eh
Sum of electronic and zero-point Energies -2478.500434 Eh
Sum of electronic and thermal Energies -2478.482630 Eh
Sum of electronic and thermal Enthalpies -2478.481686 Eh
Sum of electronic and thermal Free Energies -2478.547847 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3032 0.0000 2.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5153 -156.2182 -156.6970 0.0000 -0.0013 0.0002

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