GENERAL INFO

Title: /vacuum/complexes scunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Cu 1 N 3 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.273155397 Eh
Zero-point correction 0.114895 Eh
Thermal correction to Energy 0.127128 Eh
Thermal correction to Enthalpy 0.128072 Eh
Thermal correction to Gibbs Free Energy 0.071893 Eh
Sum of electronic and zero-point Energies -765.158261 Eh
Sum of electronic and thermal Energies -765.146028 Eh
Sum of electronic and thermal Enthalpies -765.145084 Eh
Sum of electronic and thermal Free Energies -765.201262 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6796 0.0298 2.6136 10.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8040 -39.3904 -39.6055 -0.0879 -7.1881 0.0154

Report data Creative Commons License
This HTML file Creative Commons License