GENERAL INFO

Title: /vacuum/complexes sptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 P 1 Pt 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: -860.726492887 Eh
Zero-point correction 0.026197 Eh
Thermal correction to Energy 0.031681 Eh
Thermal correction to Enthalpy 0.032626 Eh
Thermal correction to Gibbs Free Energy -0.004627 Eh
Sum of electronic and zero-point Energies -860.700296 Eh
Sum of electronic and thermal Energies -860.694812 Eh
Sum of electronic and thermal Enthalpies -860.693867 Eh
Sum of electronic and thermal Free Energies -860.731120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2190 0.0003 0.0000 8.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3142 -72.9553 -72.9533 0.0015 -0.0067 0.0003

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