GENERAL INFO

Title: 000289423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N4O2S
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: -2461.22451281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1152 0.8829 1.7088 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2669 -193.2571 -190.1695 12.6047 2.4617 0.5135

JOB |

Energies

Energy Value Units
SCF Done: -2461.22446160 Eh
Zero-point correction 0.387407 Eh
Thermal correction to Energy 0.417704 Eh
Thermal correction to Enthalpy 0.418648 Eh
Thermal correction to Gibbs Free Energy 0.322024 Eh
Sum of electronic and zero-point Energies -2460.837055 Eh
Sum of electronic and thermal Energies -2460.806758 Eh
Sum of electronic and thermal Enthalpies -2460.805814 Eh
Sum of electronic and thermal Free Energies -2460.902437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2325 0.4470 1.5874 4.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1990 -189.2003 -190.1523 18.2604 1.4098 0.9471

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