GENERAL INFO

Title: /TPSSh_BS1_optimized_structures ga_tpssh_dmadprod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194301
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization Minimum
Method(s): RTPSSh
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: -2967.12668213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9110 0.7965 0.4392 2.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1646 -252.7758 -275.6092 7.8084 16.8497 -6.3857

JOB |

Energies

Energy Value Units
SCF Done: -2967.12668213 Eh
Zero-point correction 0.652678 Eh
Thermal correction to Energy 0.701975 Eh
Thermal correction to Enthalpy 0.702920 Eh
Thermal correction to Gibbs Free Energy 0.573057 Eh
Sum of electronic and zero-point Energies -2966.474004 Eh
Sum of electronic and thermal Energies -2966.424707 Eh
Sum of electronic and thermal Enthalpies -2966.423763 Eh
Sum of electronic and thermal Free Energies -2966.553625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9110 0.7965 0.4392 2.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1646 -252.7759 -275.6092 7.8084 16.8497 -6.3858

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