| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)c1ccsc1NC(=O)c2ccsc2NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-] |
| Molar mass | 435.06846 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99657 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.393945 |
| InChI | InChI=1/C19H19N2O6S2/c1-27-19(26)13-7-9-29-17(13)21-15(23)12-6-8-28-16(12)20-14(22)10-4-2-3-5-11(10)18(24)25/h6-11H,2-5H2,1H3,(H,20,22)(H,21,23)/t10-,11-/m0/s1/f/h20-21H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2083.359752 |
| Input SMILES | COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] |
| Number of orbitals | 481 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C19H19N2O6S2/c1-27-19(26)13-7-9-29-17(13)21-15(23)12-6-8-28-16(12)20-14(22)10-4-2-3-5-11(10)18(24)25/h6-11H,2-5H2,1H3,(H,20,22)(H,21,23)/t10-,11-/m0/s1 |
| Total Energy | -2083.334195 |
| Entropy | 2.895187D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2083.333251 |
| Standard InChI Key | InChIKey=SSFHKNDMUDGITM-QWRGUYRKSA-N |
| Final Isomeric SMILES | COC(=O)[C]1C=CS[C]1NC(=O)[C]2C=CS[C]2NC(=O)[C@H]3CCCC[C@@H]3[C]([O])[O] |
| SMILES | COC(=O)[C]1[CH]=CS[C]1NC(=O)[C]1[CH]=CS[C]1NC(=O)[C@H]1CCCC[C@@H]1[C]([O])[O] |
| Gibbs energy | -2083.419571 |
| Thermal correction to Energy | 0.419502 |
| Thermal correction to Enthalpy | 0.420446 |
| Thermal correction to Gibbs energy | 0.334127 |
