| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2cc(ccc2c1)[C@@H](CNC(=O)NC[C@@H](c3ccco3)[NH+]4CCCC4)O |
| Molar mass | 394.21307 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43739 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.524915 |
| InChI | InChI=1/C23H28N3O3/c27-21(19-10-9-17-6-1-2-7-18(17)14-19)16-25-23(28)24-15-20(22-8-5-13-29-22)26-11-3-4-12-26/h1-2,5-10,13-14,20-21,26-27H,3-4,11-12,15-16H2,(H2,24,25,28)/t20-,21+/m0/s1/f/h24-25H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1274.510094 |
| Input SMILES | O=C(NC[C@H]([NH+]1CCCC1)c1ccco1)NC[C@H](c1ccc2c(c1)cccc2)O |
| Number of orbitals | 491 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C23H28N3O3/c27-21(19-10-9-17-6-1-2-7-18(17)14-19)16-25-23(28)24-15-20(22-8-5-13-29-22)26-11-3-4-12-26/h1-2,5-10,13-14,20-21,26-27H,3-4,11-12,15-16H2,(H2,24,25,28)/t20-,21+/m0/s1 |
| Total Energy | -1274.485479 |
| Entropy | 2.848533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1274.484535 |
| Standard InChI Key | InChIKey=OAIYEGGOWTYGNI-LEWJYISDSA-N |
| Final Isomeric SMILES | O[C@H](CNC(=O)NC[C@H]([NH]1CCCC1)c2occc2)C3=C[C]4C=CC=C[C]4C=C3 |
| SMILES | O=[C]([NH]C[C@H]([C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2)O)NC[C@@H](C1=[CH][CH]=CO1)[NH]1CCCC1 |
| Gibbs energy | -1274.569464 |
| Thermal correction to Energy | 0.54953 |
| Thermal correction to Enthalpy | 0.550474 |
| Thermal correction to Gibbs energy | 0.465545 |
