GENERAL INFO

Title: /vacuum/complexes shptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 P 1 Pt 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -861.450048142 Eh
Zero-point correction 0.035413 Eh
Thermal correction to Energy 0.041906 Eh
Thermal correction to Enthalpy 0.042850 Eh
Thermal correction to Gibbs Free Energy 0.003061 Eh
Sum of electronic and zero-point Energies -861.414635 Eh
Sum of electronic and thermal Energies -861.408143 Eh
Sum of electronic and thermal Enthalpies -861.407198 Eh
Sum of electronic and thermal Free Energies -861.446987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8683 0.7992 -0.0001 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4259 -58.4949 -62.5940 -2.7569 0.0000 -0.0001

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