GENERAL INFO
| Title: | AMINOTHIOZOLE_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286179 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C3H5N2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | S4 | 1.871444 |
| C1 | N8 | 1.324718 |
| C1 | N7 | 1.266831 |
| C2 | N7 | 1.381333 |
| C2 | C3 | 1.344092 |
| C2 | H5 | 1.081727 |
| C3 | S4 | 1.742374 |
| C3 | H6 | 1.077107 |
| S4 | H11 | 1.351011 |
| N8 | H9 | 1.008510 |
| N8 | H10 | 1.004121 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -624.73832022 | Eh |
| Nuclear Repulsion | 285.36823632 | Eh |
| Electronic Energy | -910.10655654 | Eh |
| One Electron Energy | -1410.66449721 | Eh |
| Two Electron Energy | 500.55794067 | Eh |
| Potential Energy | -1247.60989457 | Eh |
| Kinetic Energy | 622.87157435 | Eh |
| Virial Ratio | 2.00299700 | |
| Dispersion correction | -0.002129559 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.73033 | 0.31921 | -0.41112 |
| y | 0.22811 | -1.31382 | -1.08571 |
| z | 1.01938 | -0.76197 | 0.25741 |
| μ [Debye] | 3.02254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -624.73832022 | Eh |
| Final Single Point Energy | -624.74289733 | |
| Nuclear Repulsion | 285.36823632 | Eh |
| Zero point vibrational energy | 0.08197815 | Eh |
| Dispersion correction | -0.002129559 | Eh |
| Total enthalpy | -624.65418406 | Eh |
| Final Gibbs free energy | -624.69012649 | Eh |
Report data
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