GENERAL INFO
| Title: | 29_FREQ_M06L_DEF2-TZVP_DMSO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486271 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C12H10N2OS3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( M06L ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N8 | 1.630957 |
| S1 | C15 | 1.755289 |
| S1 | O4 | 1.443586 |
| S1 | N6 | 1.569908 |
| S2 | N6 | 1.661180 |
| S2 | C5 | 1.729756 |
| S3 | C7 | 1.726137 |
| S3 | C13 | 1.700764 |
| C5 | N8 | 1.315574 |
| C5 | C7 | 1.431677 |
| C7 | C9 | 1.378238 |
| C9 | H10 | 1.081915 |
| C9 | C11 | 1.401622 |
| C11 | C13 | 1.369762 |
| C11 | H12 | 1.080120 |
| C13 | H14 | 1.078382 |
| C15 | C16 | 1.386923 |
| C15 | C23 | 1.391808 |
| C16 | C18 | 1.385142 |
| C16 | H17 | 1.081288 |
| C18 | H19 | 1.083159 |
| C18 | C20 | 1.393162 |
| C20 | C21 | 1.398247 |
| C20 | C25 | 1.491966 |
| C21 | H22 | 1.083337 |
| C21 | C23 | 1.379852 |
| C23 | H24 | 1.083227 |
| C25 | H26 | 1.090004 |
| C25 | H27 | 1.087328 |
| C25 | H28 | 1.090978 |
Solvation input
| CPCM Dielectric | -0.01943065667717Eh |
Parameters: |
|
| Epsilon | 47.3810 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1842.73054444493664 | Eh |
| Nuclear Repulsion | 1664.43511608235349 | Eh |
| Electronic Energy | -3507.14622987061284 | Eh |
| One Electron Energy | -5839.97701587951906 | Eh |
| Two Electron Energy | 2332.83078600890622 | Eh |
| Potential Energy | -3680.90344917289804 | Eh |
| Kinetic Energy | 1838.17290472796117 | Eh |
| Virial Ratio | 2.00247944015781 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.137107508 | -5.721089329 | -0.583981821 |
| y | -16.370887723 | 14.107882007 | -2.263005716 |
| z | -8.311910818 | 9.439842784 | 1.127931966 |
| μ [Debye] | 6.596178925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.73054444 | Eh |
| Final Single Point Energy | -1842.73054444 | Eh |
| CPCM Dielectric | -0.01943066 | Eh |
| Nuclear Repulsion | 1664.43511608 | Eh |
| Zero point vibrational energy | 0.19879873 | Eh |
| Total enthalpy | -1842.51448948 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02383958 | Eh |
| Rotational entropy | 0.01622086 | Eh |
| Translational entropy | 0.02040051 | Eh |
| Final entropy | 0.06046095 | Eh |
| Final Gibbs free energy | -1842.57495043 | Eh |
Report data
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