GENERAL INFO

Title: 000282391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22Cl2N4O2S2
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: -2897.06948597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3999 -5.2474 1.4544 8.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3974 -196.5679 -225.8724 -28.4620 10.7612 4.1885

JOB |

Energies

Energy Value Units
SCF Done: -2897.06943601 Eh
Zero-point correction 0.392903 Eh
Thermal correction to Energy 0.423965 Eh
Thermal correction to Enthalpy 0.424909 Eh
Thermal correction to Gibbs Free Energy 0.325288 Eh
Sum of electronic and zero-point Energies -2896.676533 Eh
Sum of electronic and thermal Energies -2896.645471 Eh
Sum of electronic and thermal Enthalpies -2896.644527 Eh
Sum of electronic and thermal Free Energies -2896.744148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6363 4.3422 -2.7756 8.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6921 -193.1776 -226.4422 23.8509 -18.4228 -4.4802

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