GENERAL INFO

Title: 000292124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20ClNS2
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: -1817.27681538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2178 1.3180 0.5515 1.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7873 -143.7445 -117.5334 4.4831 -3.4037 -2.9712

JOB |

Energies

Energy Value Units
SCF Done: -1817.27682562 Eh
Zero-point correction 0.300539 Eh
Thermal correction to Energy 0.320915 Eh
Thermal correction to Enthalpy 0.321859 Eh
Thermal correction to Gibbs Free Energy 0.247833 Eh
Sum of electronic and zero-point Energies -1816.976287 Eh
Sum of electronic and thermal Energies -1816.955911 Eh
Sum of electronic and thermal Enthalpies -1816.954966 Eh
Sum of electronic and thermal Free Energies -1817.028992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2009 -1.3898 -0.3902 1.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3047 -143.3911 -116.8997 -5.1635 3.1110 -0.4936

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