GENERAL INFO

Title: 000247537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl2NS
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: -1760.92845520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8443 -0.3631 1.1015 1.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6640 -119.0804 -104.0771 -1.9934 6.5720 1.0054

JOB |

Energies

Energy Value Units
SCF Done: -1760.92844857 Eh
Zero-point correction 0.207598 Eh
Thermal correction to Energy 0.222285 Eh
Thermal correction to Enthalpy 0.223229 Eh
Thermal correction to Gibbs Free Energy 0.162750 Eh
Sum of electronic and zero-point Energies -1760.720850 Eh
Sum of electronic and thermal Energies -1760.706164 Eh
Sum of electronic and thermal Enthalpies -1760.705219 Eh
Sum of electronic and thermal Free Energies -1760.765699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8756 -0.3398 1.0844 1.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3322 -118.9043 -103.7941 -2.0613 6.4991 0.5607

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