GENERAL INFO

Title: 000008484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 5 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: -2552.77685903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 4.9635 0.0073 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3602 -153.0608 -155.7090 0.0107 1.0973 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -2552.77681626 Eh
Zero-point correction 0.176921 Eh
Thermal correction to Energy 0.198271 Eh
Thermal correction to Enthalpy 0.199216 Eh
Thermal correction to Gibbs Free Energy 0.120867 Eh
Sum of electronic and zero-point Energies -2552.599895 Eh
Sum of electronic and thermal Energies -2552.578545 Eh
Sum of electronic and thermal Enthalpies -2552.577601 Eh
Sum of electronic and thermal Free Energies -2552.655950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 4.9636 0.0009 4.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0703 -150.1485 -156.0040 0.0102 5.0172 -0.0172

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