GENERAL INFO

Title: /vacuum/complexes h2spdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 P 1 Pd 1 S 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.504849225 Eh
Zero-point correction 0.045045 Eh
Thermal correction to Energy 0.052300 Eh
Thermal correction to Enthalpy 0.053244 Eh
Thermal correction to Gibbs Free Energy 0.012286 Eh
Sum of electronic and zero-point Energies -870.459804 Eh
Sum of electronic and thermal Energies -870.452550 Eh
Sum of electronic and thermal Enthalpies -870.451606 Eh
Sum of electronic and thermal Free Energies -870.492563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6914 0.0000 -1.0500 1.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7717 -48.6546 -50.6400 0.0001 3.8949 -0.0001

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