GENERAL INFO

Title: /vacuum/complexes tiofenoniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 Ni 1 P 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: -1067.10654684 Eh
Zero-point correction 0.094631 Eh
Thermal correction to Energy 0.104273 Eh
Thermal correction to Enthalpy 0.105217 Eh
Thermal correction to Gibbs Free Energy 0.055560 Eh
Sum of electronic and zero-point Energies -1067.011916 Eh
Sum of electronic and thermal Energies -1067.002274 Eh
Sum of electronic and thermal Enthalpies -1067.001330 Eh
Sum of electronic and thermal Free Energies -1067.050986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5115 0.0003 0.7303 0.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3531 -60.6573 -67.7583 -0.0002 2.0143 -0.0012

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