GENERAL INFO

Title: /vacuum/complexes tiofenocunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 13 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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.549674954 Eh
Zero-point correction 0.186723 Eh
Thermal correction to Energy 0.200875 Eh
Thermal correction to Enthalpy 0.201819 Eh
Thermal correction to Gibbs Free Energy 0.143745 Eh
Sum of electronic and zero-point Energies -919.362952 Eh
Sum of electronic and thermal Energies -919.348800 Eh
Sum of electronic and thermal Enthalpies -919.347856 Eh
Sum of electronic and thermal Free Energies -919.405930 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8443 2.1808 -0.5432 7.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0681 -36.9838 -52.0201 -4.8519 2.3369 1.2085

Report data Creative Commons License
This HTML file Creative Commons License