GENERAL INFO

Title: /vacuum/complexes scnniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 N 1 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: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1005.23313799 Eh
Zero-point correction 0.036018 Eh
Thermal correction to Energy 0.044027 Eh
Thermal correction to Enthalpy 0.044971 Eh
Thermal correction to Gibbs Free Energy 0.000362 Eh
Sum of electronic and zero-point Energies -1005.197120 Eh
Sum of electronic and thermal Energies -1005.189111 Eh
Sum of electronic and thermal Enthalpies -1005.188167 Eh
Sum of electronic and thermal Free Energies -1005.232776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 6.4445 0.0000 6.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6650 -90.1851 -59.4989 -0.2835 0.0000 0.0000

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