GENERAL INFO

Title: 000076950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 4 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: -2477.64853695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3655 0.0000 0.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0887 -137.9342 -154.6310 0.0001 -2.4467 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2477.64855527 Eh
Zero-point correction 0.173703 Eh
Thermal correction to Energy 0.193889 Eh
Thermal correction to Enthalpy 0.194833 Eh
Thermal correction to Gibbs Free Energy 0.121401 Eh
Sum of electronic and zero-point Energies -2477.474852 Eh
Sum of electronic and thermal Energies -2477.454666 Eh
Sum of electronic and thermal Enthalpies -2477.453722 Eh
Sum of electronic and thermal Free Energies -2477.527154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3655 -0.0001 0.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0895 -137.8812 -154.6280 0.0003 2.3867 -0.0016

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