GENERAL INFO

Title: /PBE1PBE_BS1_optimized_structures ga_p0_dmadtsa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194226
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
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: -2964.95140791 Eh
Zero-point correction 0.656796 Eh
Thermal correction to Energy 0.705785 Eh
Thermal correction to Enthalpy 0.706729 Eh
Thermal correction to Gibbs Free Energy 0.576640 Eh
Sum of electronic and zero-point Energies -2964.294612 Eh
Sum of electronic and thermal Energies -2964.245623 Eh
Sum of electronic and thermal Enthalpies -2964.244679 Eh
Sum of electronic and thermal Free Energies -2964.374768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6909 2.0650 0.5129 3.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.3797 -259.6810 -273.6320 4.5345 -13.0223 6.6929

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