GENERAL INFO

Title: 000044650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 S 2
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: -2029.91388714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -6.0953 0.0019 6.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9260 -111.6094 -105.8930 0.0073 -11.2938 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2029.91382679 Eh
Zero-point correction 0.225513 Eh
Thermal correction to Energy 0.242208 Eh
Thermal correction to Enthalpy 0.243152 Eh
Thermal correction to Gibbs Free Energy 0.177233 Eh
Sum of electronic and zero-point Energies -2029.688314 Eh
Sum of electronic and thermal Energies -2029.671619 Eh
Sum of electronic and thermal Enthalpies -2029.670674 Eh
Sum of electronic and thermal Free Energies -2029.736594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 6.0959 0.0031 6.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6205 -107.6870 -101.1987 0.0050 12.5299 -0.0022

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