GENERAL INFO

Title: 000225438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Cl2O2S
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: -1659.67130329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7397 -1.3920 0.1120 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6604 -72.5968 -78.5270 -7.1515 0.6641 -0.8707

JOB |

Energies

Energy Value Units
SCF Done: -1659.67133569 Eh
Zero-point correction 0.060045 Eh
Thermal correction to Energy 0.069716 Eh
Thermal correction to Enthalpy 0.070661 Eh
Thermal correction to Gibbs Free Energy 0.023440 Eh
Sum of electronic and zero-point Energies -1659.611290 Eh
Sum of electronic and thermal Energies -1659.601619 Eh
Sum of electronic and thermal Enthalpies -1659.600675 Eh
Sum of electronic and thermal Free Energies -1659.647895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0665 1.1668 0.0040 1.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2580 -68.6483 -78.6383 4.4841 0.0133 0.0059

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