GENERAL INFO

Title: /vacuum/complexes spdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 7 P 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1213.09300997 Eh
Zero-point correction 0.062841 Eh
Thermal correction to Energy 0.071804 Eh
Thermal correction to Enthalpy 0.072749 Eh
Thermal correction to Gibbs Free Energy 0.027426 Eh
Sum of electronic and zero-point Energies -1213.030169 Eh
Sum of electronic and thermal Energies -1213.021206 Eh
Sum of electronic and thermal Enthalpies -1213.020261 Eh
Sum of electronic and thermal Free Energies -1213.065584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -4.0441 0.0022 4.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1981 -97.2660 -72.6570 0.0072 -0.0004 0.0008

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