GENERAL INFO

Title: /vacuum/complexes ncspdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 N 1 P 1 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -962.256425019 Eh
Zero-point correction 0.036834 Eh
Thermal correction to Energy 0.044763 Eh
Thermal correction to Enthalpy 0.045707 Eh
Thermal correction to Gibbs Free Energy 0.002127 Eh
Sum of electronic and zero-point Energies -962.219591 Eh
Sum of electronic and thermal Energies -962.211662 Eh
Sum of electronic and thermal Enthalpies -962.210718 Eh
Sum of electronic and thermal Free Energies -962.254298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 8.4860 0.0000 8.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0593 -107.3744 -66.0617 0.0098 0.0000 0.0000

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