GENERAL INFO

Title: /vacuum/complexes h2scunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 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: -765.907684834 Eh
Zero-point correction 0.137117 Eh
Thermal correction to Energy 0.148836 Eh
Thermal correction to Enthalpy 0.149780 Eh
Thermal correction to Gibbs Free Energy 0.098491 Eh
Sum of electronic and zero-point Energies -765.770568 Eh
Sum of electronic and thermal Energies -765.758849 Eh
Sum of electronic and thermal Enthalpies -765.757905 Eh
Sum of electronic and thermal Free Energies -765.809194 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8611 1.1243 0.6821 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.4696 -11.6138 -35.1213 -3.3371 -3.2596 -0.9665

Report data Creative Commons License
This HTML file Creative Commons License