GENERAL INFO

Title: /vacuum/complexes scnpdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 7 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1305.92430405 Eh
Zero-point correction 0.073682 Eh
Thermal correction to Energy 0.085031 Eh
Thermal correction to Enthalpy 0.085975 Eh
Thermal correction to Gibbs Free Energy 0.034321 Eh
Sum of electronic and zero-point Energies -1305.850622 Eh
Sum of electronic and thermal Energies -1305.839273 Eh
Sum of electronic and thermal Enthalpies -1305.838329 Eh
Sum of electronic and thermal Free Energies -1305.889983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4824 -3.9577 0.0002 7.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3767 -74.6542 -75.0107 14.5549 0.0011 -0.0004

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