GENERAL INFO

Title: 000257644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O4S4
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: -3273.62116400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5818 2.8791 3.1199 4.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8570 -185.8152 -175.8677 -6.3811 -6.4436 -2.1835

JOB |

Energies

Energy Value Units
SCF Done: -3273.62113797 Eh
Zero-point correction 0.174377 Eh
Thermal correction to Energy 0.198574 Eh
Thermal correction to Enthalpy 0.199518 Eh
Thermal correction to Gibbs Free Energy 0.115090 Eh
Sum of electronic and zero-point Energies -3273.446761 Eh
Sum of electronic and thermal Energies -3273.422564 Eh
Sum of electronic and thermal Enthalpies -3273.421620 Eh
Sum of electronic and thermal Free Energies -3273.506048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6847 3.0125 -2.8991 4.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3774 -184.2884 -176.1039 7.3198 -6.3824 0.8872

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