| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2nc(no2)NC(=O)[C@H](C)Oc3cc(ccc3C(C)C)C |
| Molar mass | 379.18959 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48528 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.468422 |
| InChI | InChI=1/C22H25N3O3/c1-13(2)18-11-8-15(4)12-19(18)27-16(5)20(26)23-22-24-21(28-25-22)17-9-6-14(3)7-10-17/h6-13,16H,1-5H3,(H,23,25,26)/t16-/m0/s1/f/h23H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1235.119351 |
| Input SMILES | Cc1ccc(cc1)c1onc(n1)NC(=O)[C@@H](Oc1cc(C)ccc1C(C)C)C |
| Number of orbitals | 470 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C22H25N3O3/c1-13(2)18-11-8-15(4)12-19(18)27-16(5)20(26)23-22-24-21(28-25-22)17-9-6-14(3)7-10-17/h6-13,16H,1-5H3,(H,23,25,26)/t16-/m0/s1 |
| Total Energy | -1235.093221 |
| Entropy | 3.037263D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1235.092277 |
| Standard InChI Key | InChIKey=SDGUPVQNRDVJCB-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C]2[N][C]([N]O2)NC(=O)[C@H](C)O[C]3[CH][C](C)[CH][CH][C]3C(C)C |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C]1[N][C]([N]O1)NC(=O)[C@@H](O[C]1[CH][C]([CH][CH][C]1C(C)C)C)C |
| Gibbs energy | -1235.182833 |
| Thermal correction to Energy | 0.494552 |
| Thermal correction to Enthalpy | 0.495496 |
| Thermal correction to Gibbs energy | 0.40494 |
