GENERAL INFO

Title: 000214496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl2OS2
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: -2064.61344717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4997 0.1148 -4.0894 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4262 -115.9182 -97.8045 -7.5687 -4.7312 -6.6432

JOB |

Energies

Energy Value Units
SCF Done: -2064.61347029 Eh
Zero-point correction 0.179704 Eh
Thermal correction to Energy 0.195540 Eh
Thermal correction to Enthalpy 0.196484 Eh
Thermal correction to Gibbs Free Energy 0.131897 Eh
Sum of electronic and zero-point Energies -2064.433767 Eh
Sum of electronic and thermal Energies -2064.417931 Eh
Sum of electronic and thermal Enthalpies -2064.416987 Eh
Sum of electronic and thermal Free Energies -2064.481574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6452 -3.1374 2.5936 4.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1100 -99.0675 -110.5967 2.1976 11.0798 -5.5432

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