GENERAL INFO

Title: 000264725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24Cl2N2O2S
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: -2276.75617654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9565 -3.4083 2.1886 7.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3153 -178.6490 -170.7906 3.9899 -6.7279 -0.3691

JOB |

Energies

Energy Value Units
SCF Done: -2276.75619577 Eh
Zero-point correction 0.390704 Eh
Thermal correction to Energy 0.416653 Eh
Thermal correction to Enthalpy 0.417597 Eh
Thermal correction to Gibbs Free Energy 0.331333 Eh
Sum of electronic and zero-point Energies -2276.365492 Eh
Sum of electronic and thermal Energies -2276.339543 Eh
Sum of electronic and thermal Enthalpies -2276.338599 Eh
Sum of electronic and thermal Free Energies -2276.424863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8733 4.0575 -0.9664 7.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1182 -177.8752 -170.5268 -2.8195 5.0315 -2.9050

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