GENERAL INFO

Title: 000213037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19Cl2N3O6S3
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: -3538.97792403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5164 1.5839 -8.2073 9.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0679 -254.3540 -254.1248 14.9800 8.4233 0.8289

JOB |

Energies

Energy Value Units
SCF Done: -3538.97791808 Eh
Zero-point correction 0.372364 Eh
Thermal correction to Energy 0.407063 Eh
Thermal correction to Enthalpy 0.408007 Eh
Thermal correction to Gibbs Free Energy 0.299048 Eh
Sum of electronic and zero-point Energies -3538.605554 Eh
Sum of electronic and thermal Energies -3538.570855 Eh
Sum of electronic and thermal Enthalpies -3538.569911 Eh
Sum of electronic and thermal Free Energies -3538.678870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9098 -1.2748 -7.5170 9.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4467 -246.8480 -257.7375 11.6107 -6.5932 -4.6397

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