GENERAL INFO

Title: 000230901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl2S2
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: -1950.18116482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0006 -3.8903 3.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6780 -94.1713 -88.2920 2.9839 0.0015 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1950.18116862 Eh
Zero-point correction 0.145311 Eh
Thermal correction to Energy 0.159647 Eh
Thermal correction to Enthalpy 0.160591 Eh
Thermal correction to Gibbs Free Energy 0.100706 Eh
Sum of electronic and zero-point Energies -1950.035858 Eh
Sum of electronic and thermal Energies -1950.021522 Eh
Sum of electronic and thermal Enthalpies -1950.020577 Eh
Sum of electronic and thermal Free Energies -1950.080462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0006 3.8903 3.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5963 -94.2532 -87.1823 -2.7626 0.0005 -0.0014

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