GENERAL INFO

Title: /vacuum/complexes tiofenopdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 11 P 2 Pd 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: -1367.66793599 Eh
Zero-point correction 0.132085 Eh
Thermal correction to Energy 0.145012 Eh
Thermal correction to Enthalpy 0.145956 Eh
Thermal correction to Gibbs Free Energy 0.090387 Eh
Sum of electronic and zero-point Energies -1367.535851 Eh
Sum of electronic and thermal Energies -1367.522924 Eh
Sum of electronic and thermal Enthalpies -1367.521980 Eh
Sum of electronic and thermal Free Energies -1367.577549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3266 0.7238 -0.0002 0.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4654 -69.1151 -75.6468 -9.2307 0.0007 0.0001

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