GENERAL INFO

Title: /vacuum/complexes tiofenopdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 P 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1024.12608017 Eh
Zero-point correction 0.094729 Eh
Thermal correction to Energy 0.104527 Eh
Thermal correction to Enthalpy 0.105471 Eh
Thermal correction to Gibbs Free Energy 0.055185 Eh
Sum of electronic and zero-point Energies -1024.031352 Eh
Sum of electronic and thermal Energies -1024.021553 Eh
Sum of electronic and thermal Enthalpies -1024.020609 Eh
Sum of electronic and thermal Free Energies -1024.070895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4481 0.0005 0.8098 0.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4522 -67.1952 -73.7232 0.0020 -2.0969 0.0018

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