GENERAL INFO

Title: 000218855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N2OS
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: -2007.89660793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5524 -1.5990 -1.7721 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6421 -133.2989 -141.3876 6.5910 15.1420 2.7833

JOB |

Energies

Energy Value Units
SCF Done: -2007.89652356 Eh
Zero-point correction 0.292160 Eh
Thermal correction to Energy 0.311508 Eh
Thermal correction to Enthalpy 0.312452 Eh
Thermal correction to Gibbs Free Energy 0.240795 Eh
Sum of electronic and zero-point Energies -2007.604364 Eh
Sum of electronic and thermal Energies -2007.585015 Eh
Sum of electronic and thermal Enthalpies -2007.584071 Eh
Sum of electronic and thermal Free Energies -2007.655729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5118 -0.9355 -2.2059 2.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1668 -135.9722 -137.5935 1.3751 16.6325 4.6319

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