GENERAL INFO

Title: /vacuum/complexes smepdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 P 2 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: -1252.97803082 Eh
Zero-point correction 0.102179 Eh
Thermal correction to Energy 0.113606 Eh
Thermal correction to Enthalpy 0.114550 Eh
Thermal correction to Gibbs Free Energy 0.063024 Eh
Sum of electronic and zero-point Energies -1252.875852 Eh
Sum of electronic and thermal Energies -1252.864425 Eh
Sum of electronic and thermal Enthalpies -1252.863481 Eh
Sum of electronic and thermal Free Energies -1252.915007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0351 -1.8672 1.6036 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5631 -78.1431 -73.2961 -0.8968 0.2319 5.9218

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