GENERAL INFO

Title: /TPSS_BS1_optimized_structures ga_tpss_dmadprod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194308
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
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: -2967.34048006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8494 0.6902 0.5191 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3214 -251.9026 -274.9894 7.3410 16.4838 -6.0001

JOB |

Energies

Energy Value Units
SCF Done: -2967.34048006 Eh
Zero-point correction 0.643644 Eh
Thermal correction to Energy 0.693688 Eh
Thermal correction to Enthalpy 0.694632 Eh
Thermal correction to Gibbs Free Energy 0.563000 Eh
Sum of electronic and zero-point Energies -2966.696836 Eh
Sum of electronic and thermal Energies -2966.646792 Eh
Sum of electronic and thermal Enthalpies -2966.645848 Eh
Sum of electronic and thermal Free Energies -2966.777480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8494 0.6902 0.5191 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3215 -251.9026 -274.9894 7.3409 16.4838 -6.0002

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