GENERAL INFO

Title: 000242101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N2O2S
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: -2351.85264254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7888 0.9384 1.9914 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4208 -182.2598 -181.9820 -6.6129 8.7896 -1.5882

JOB |

Energies

Energy Value Units
SCF Done: -2351.85265534 Eh
Zero-point correction 0.379059 Eh
Thermal correction to Energy 0.407287 Eh
Thermal correction to Enthalpy 0.408231 Eh
Thermal correction to Gibbs Free Energy 0.313488 Eh
Sum of electronic and zero-point Energies -2351.473596 Eh
Sum of electronic and thermal Energies -2351.445369 Eh
Sum of electronic and thermal Enthalpies -2351.444425 Eh
Sum of electronic and thermal Free Energies -2351.539167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7449 2.1917 -0.6068 4.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4338 -183.4021 -179.9578 -3.2450 9.7787 -0.2883

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