GENERAL INFO

Title: /wB97XD_BS1_optimized_structures ga_W_dmadprodr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194246
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2966.65992399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3103 0.8348 -0.2942 2.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3948 -254.8909 -277.7635 8.9858 17.0263 -7.2610

JOB |

Energies

Energy Value Units
SCF Done: -2966.65992399 Eh
Zero-point correction 0.663520 Eh
Thermal correction to Energy 0.711352 Eh
Thermal correction to Enthalpy 0.712296 Eh
Thermal correction to Gibbs Free Energy 0.585909 Eh
Sum of electronic and zero-point Energies -2965.996404 Eh
Sum of electronic and thermal Energies -2965.948572 Eh
Sum of electronic and thermal Enthalpies -2965.947628 Eh
Sum of electronic and thermal Free Energies -2966.074015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3103 0.8348 -0.2942 2.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3948 -254.8909 -277.7635 8.9858 17.0263 -7.2610

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