GENERAL INFO

Title: /TPSS_BS1_optimized_structures ga_tpss_dmadts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194309
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization TS
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: -2967.31784244 Eh
Zero-point correction 0.641531 Eh
Thermal correction to Energy 0.692129 Eh
Thermal correction to Enthalpy 0.693073 Eh
Thermal correction to Gibbs Free Energy 0.559016 Eh
Sum of electronic and zero-point Energies -2966.676311 Eh
Sum of electronic and thermal Energies -2966.625714 Eh
Sum of electronic and thermal Enthalpies -2966.624770 Eh
Sum of electronic and thermal Free Energies -2966.758826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6867 1.9706 0.5417 3.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4619 -257.2975 -272.1472 4.2136 -12.8694 6.1661

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