GENERAL INFO

Title: /vacuum/complexes smeniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Ni 1 P 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: -952.268793569 Eh
Zero-point correction 0.064107 Eh
Thermal correction to Energy 0.072303 Eh
Thermal correction to Enthalpy 0.073247 Eh
Thermal correction to Gibbs Free Energy 0.029012 Eh
Sum of electronic and zero-point Energies -952.204686 Eh
Sum of electronic and thermal Energies -952.196490 Eh
Sum of electronic and thermal Enthalpies -952.195546 Eh
Sum of electronic and thermal Free Energies -952.239782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4075 2.3731 0.0000 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4504 -58.2011 -58.7215 5.1017 -0.0001 0.0000

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