GENERAL INFO

Title: /vacuum/complexes shniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 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: -912.964299201 Eh
Zero-point correction 0.034337 Eh
Thermal correction to Energy 0.040907 Eh
Thermal correction to Enthalpy 0.041851 Eh
Thermal correction to Gibbs Free Energy 0.003374 Eh
Sum of electronic and zero-point Energies -912.929962 Eh
Sum of electronic and thermal Energies -912.923392 Eh
Sum of electronic and thermal Enthalpies -912.922448 Eh
Sum of electronic and thermal Free Energies -912.960925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4041 0.7634 -0.0001 4.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2882 -48.2422 -52.4720 -2.4492 -0.0003 0.0000

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