GENERAL INFO

Title: 000140207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 S 1
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: -1471.30994486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3147 -0.4841 0.0000 2.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7266 -59.7358 -63.7855 2.1183 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1471.30991550 Eh
Zero-point correction 0.046591 Eh
Thermal correction to Energy 0.053255 Eh
Thermal correction to Enthalpy 0.054199 Eh
Thermal correction to Gibbs Free Energy 0.014425 Eh
Sum of electronic and zero-point Energies -1471.263325 Eh
Sum of electronic and thermal Energies -1471.256660 Eh
Sum of electronic and thermal Enthalpies -1471.255716 Eh
Sum of electronic and thermal Free Energies -1471.295490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7468 -1.5932 0.0000 2.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7351 -56.1751 -63.7855 -3.1352 0.0002 0.0001

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