GENERAL INFO

Title: /vacuum/complexes spdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 P 1 Pd 1 S 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -869.247279501 Eh
Zero-point correction 0.025809 Eh
Thermal correction to Energy 0.031507 Eh
Thermal correction to Enthalpy 0.032451 Eh
Thermal correction to Gibbs Free Energy -0.004703 Eh
Sum of electronic and zero-point Energies -869.221471 Eh
Sum of electronic and thermal Energies -869.215773 Eh
Sum of electronic and thermal Enthalpies -869.214828 Eh
Sum of electronic and thermal Free Energies -869.251982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4499 -0.0003 0.0011 9.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3569 -71.7509 -71.7513 -0.0073 0.0120 -0.0005

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