GENERAL INFO

Title: 000255156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2OS2
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: -2252.45098079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2855 -1.6448 -0.3698 3.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2162 -126.7302 -129.7686 14.1819 6.9013 2.4611

JOB |

Energies

Energy Value Units
SCF Done: -2252.45095177 Eh
Zero-point correction 0.162433 Eh
Thermal correction to Energy 0.179454 Eh
Thermal correction to Enthalpy 0.180398 Eh
Thermal correction to Gibbs Free Energy 0.114198 Eh
Sum of electronic and zero-point Energies -2252.288519 Eh
Sum of electronic and thermal Energies -2252.271498 Eh
Sum of electronic and thermal Enthalpies -2252.270554 Eh
Sum of electronic and thermal Free Energies -2252.336754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4278 -1.3731 0.0069 3.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3393 -123.7683 -131.1778 -16.8182 0.0514 -0.0466

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