| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc2ccc(c(c2)O)c3nc4cc(cc(c4o3)C)C |
| Molar mass | 506.12601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.73207 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.476292 |
| InChI | InChI=1/C25H26N4O6S/c1-4-34-21-8-5-15(11-19(21)29(32)33)23(31)28-25(36)26-16-6-7-17(20(30)12-16)24-27-18-10-13(2)9-14(3)22(18)35-24/h5-12,24,27,30,32-33H,4H2,1-3H3,(H2,26,28,31,36)/t24-/m1/s1/f/h26,28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2023.427039 |
| Input SMILES | CCOc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc1ccc(c(c1)O)c1nc2c(o1)c(C)cc(c2)C |
| Number of orbitals | 588 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C25H26N4O6S/c1-4-34-21-8-5-15(11-19(21)29(32)33)23(31)28-25(36)26-16-6-7-17(20(30)12-16)24-27-18-10-13(2)9-14(3)22(18)35-24/h5-12,24,27,30,32-33H,4H2,1-3H3,(H2,26,28,31,36)/t24-/m1/s1 |
| Total Energy | -2023.395744 |
| Entropy | 3.404159D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2023.3948 |
| Standard InChI Key | InChIKey=ODXFBEUWIZRTNF-XMMPIXPASA-N |
| Final Isomeric SMILES | CCOc1ccc(cc1N(O)O)C(=O)NC(=S)Nc2ccc([C@@H]3Nc4cc(C)cc(C)c4O3)c(O)c2 |
| SMILES | CCOc1ccc(cc1N(O)O)C(=O)NC(=S)Nc1ccc(c(c1)O)[C@@H]1Nc2c(O1)c(C)cc(c2)C |
| Gibbs energy | -2023.496295 |
| Thermal correction to Energy | 0.507586 |
| Thermal correction to Enthalpy | 0.50853 |
| Thermal correction to Gibbs energy | 0.407036 |
