| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)NC(=O)CSC2=NC(=O)C[C@@H]([C@@H]2C#N)c3ccco3)[N+](=O)[O-] |
| Molar mass | 398.06849 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.39412 |
| Number of basis functions | 452 |
| Zero Point Vibrational Energy | 0.33102 |
| InChI | InChI=1/C18H14N4O5S/c19-9-12-11(15-6-3-7-27-15)8-16(23)21-18(12)28-10-17(24)20-13-4-1-2-5-14(13)22(25)26/h1-7,11-12H,8,10H2,(H,20,24)/t11-,12-/m0/s1/f/h20H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1678.92855 |
| Input SMILES | N#C[C@@H]1C(=NC(=O)C[C@@H]1c1ccco1)SCC(=O)Nc1ccccc1[N+](=O)[O-] |
| Number of orbitals | 452 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C18H14N4O5S/c19-9-12-11(15-6-3-7-27-15)8-16(23)21-18(12)28-10-17(24)20-13-4-1-2-5-14(13)22(25)26/h1-7,11-12H,8,10H2,(H,20,24)/t11-,12-/m0/s1 |
| Total Energy | -1678.905209 |
| Entropy | 2.826732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1678.904264 |
| Standard InChI Key | InChIKey=NFWJTJKYLIDKND-RYUDHWBXSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][CH][C]1NC(=O)CSC2=NC(=O)C[C@@H]([C@@H]2C#N)c3occc3 |
| SMILES | N#C[C@@H]1C(=NC(=O)C[C@@H]1C1=[CH][CH]=CO1)SCC(=O)N[C]1[CH][CH][CH][CH][C]1[N]([O])[O] |
| Gibbs energy | -1678.988543 |
| Thermal correction to Energy | 0.354362 |
| Thermal correction to Enthalpy | 0.355306 |
| Thermal correction to Gibbs energy | 0.271027 |
