GENERAL INFO

Title: /vacuum/complexes smeptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 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: -900.757696399 Eh
Zero-point correction 0.065332 Eh
Thermal correction to Energy 0.073294 Eh
Thermal correction to Enthalpy 0.074238 Eh
Thermal correction to Gibbs Free Energy 0.029855 Eh
Sum of electronic and zero-point Energies -900.692365 Eh
Sum of electronic and thermal Energies -900.684403 Eh
Sum of electronic and thermal Enthalpies -900.683458 Eh
Sum of electronic and thermal Free Energies -900.727841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5109 2.1144 0.0000 4.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2237 -67.9422 -68.8293 4.7772 0.0000 0.0000

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