Electronic structure, hydrogen bonding and spectroscopic profile of a new 1,2,4-triazole-5(4H)-thione derivative: A combined experimental and theoretical (DFT) analysis

Chemistry

• dimer 66%
• Time-Dependent Density Functional Theory 33%
• Polarizability 33%
• Electrostatic Potential 33%
• GIAO 33%
• Vibrational Spectra 33%
• Dipole Moment 33%
• Chemical Shift 33%
• Excited State 33%

Physics

• Density Functional Theory 100%
• Molecular Property 25%
• Electrostatics 25%
• Dipole Moment 25%
• Nuclear Magnetic Resonance 25%
• Vibrational Spectra 25%
• Raman Spectra 25%
• Chemical Equilibrium 25%
• Time-Dependent Density Functional Theory 25%

Material Science

• Hyperpolarizability 66%
• Nuclear Magnetic Resonance 33%