GENERAL INFO

Title: /vacuum/complexes sniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.235551957 Eh
Zero-point correction 0.026433 Eh
Thermal correction to Energy 0.032001 Eh
Thermal correction to Enthalpy 0.032945 Eh
Thermal correction to Gibbs Free Energy -0.003033 Eh
Sum of electronic and zero-point Energies -912.209119 Eh
Sum of electronic and thermal Energies -912.203551 Eh
Sum of electronic and thermal Enthalpies -912.202607 Eh
Sum of electronic and thermal Free Energies -912.238585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1654 0.0015 0.0003 7.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3667 -76.3529 -76.3550 0.0023 -0.0004 0.0002

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