GENERAL INFO

Title: 000245637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2OS
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: -2041.16867511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2856 -3.4559 -1.7422 5.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5149 -139.5249 -134.6578 11.2383 4.1860 4.5578

JOB |

Energies

Energy Value Units
SCF Done: -2041.16866423 Eh
Zero-point correction 0.203732 Eh
Thermal correction to Energy 0.222600 Eh
Thermal correction to Enthalpy 0.223544 Eh
Thermal correction to Gibbs Free Energy 0.152717 Eh
Sum of electronic and zero-point Energies -2040.964932 Eh
Sum of electronic and thermal Energies -2040.946064 Eh
Sum of electronic and thermal Enthalpies -2040.945120 Eh
Sum of electronic and thermal Free Energies -2041.015947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3279 3.6210 -1.2238 5.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4296 -134.3077 -142.0529 -11.0818 5.2450 2.6941

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