GENERAL INFO

Title: /vacuum/complexes scnk2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 N 1 K 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: -519.411450485 Eh
Zero-point correction 0.009077 Eh
Thermal correction to Energy 0.013128 Eh
Thermal correction to Enthalpy 0.014072 Eh
Thermal correction to Gibbs Free Energy -0.019579 Eh
Sum of electronic and zero-point Energies -519.402373 Eh
Sum of electronic and thermal Energies -519.398323 Eh
Sum of electronic and thermal Enthalpies -519.397379 Eh
Sum of electronic and thermal Free Energies -519.431029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8916 -1.6020 0.0013 14.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5441 -41.6609 -37.2035 -8.6772 -0.0020 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License