GENERAL INFO

Title: 000298964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl2N2O4S
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: -2499.57285290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2090 -7.8183 -6.2031 10.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5714 -220.6328 -187.0957 47.6021 -25.3563 1.7649

JOB |

Energies

Energy Value Units
SCF Done: -2499.57284275 Eh
Zero-point correction 0.342201 Eh
Thermal correction to Energy 0.370329 Eh
Thermal correction to Enthalpy 0.371273 Eh
Thermal correction to Gibbs Free Energy 0.278485 Eh
Sum of electronic and zero-point Energies -2499.230642 Eh
Sum of electronic and thermal Energies -2499.202513 Eh
Sum of electronic and thermal Enthalpies -2499.201569 Eh
Sum of electronic and thermal Free Energies -2499.294357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0981 -8.5538 5.2086 10.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0622 -217.7524 -189.3563 -50.3156 -27.5832 -9.4232

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