| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCN1c2ccccc2[C@@H]([C@H](C1=O)C(=O)N[C@@H]3C(=c4ccccc4=[NH+]C3=O)O)O |
| Molar mass | 436.18725 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.85313 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.511572 |
| InChI | InChI=1/C24H26N3O5/c1-2-3-8-13-27-17-12-7-5-10-15(17)20(28)18(24(27)32)22(30)26-19-21(29)14-9-4-6-11-16(14)25-23(19)31/h4-7,9-12,18-20,28-29H,2-3,8,13H2,1H3,(H,25,31)(H,26,30)/t18-,19+,20-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1460.968318 |
| Input SMILES | CCCCCN1C(=O)[C@H](C(=O)N[C@H]2C(=O)[NH+]=c3c(=C2O)cccc3)[C@H](c2c1cccc2)O |
| Number of orbitals | 532 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H26N3O5/c1-2-3-8-13-27-17-12-7-5-10-15(17)20(28)18(24(27)32)22(30)26-19-21(29)14-9-4-6-11-16(14)25-23(19)31/h4-7,9-12,18-20,28-29H,2-3,8,13H2,1H3,(H,25,31)(H,26,30)/t18-,19+,20-/m0/s1 |
| Total Energy | -1460.941081 |
| Entropy | 3.027134D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1460.940137 |
| Standard InChI Key | InChIKey=XAPUUXZKCYQWBQ-ZCNNSNEGSA-N |
| Final Isomeric SMILES | CCCCCN1[C]2[CH][CH][CH][CH][C]2[C@H](O)[C@@H](C(=O)N[C@@H]3[C](O)[C]4C=C[CH][CH][C]4NC3=O)C1=O |
| SMILES | CCCCC[N]1[C](=O)[C@H](C(=O)N[C@H]2C(=O)N[C]3[C]([C]2[OH])[CH]=[CH][CH][CH]3)[C@H]([C]2[C]1[CH][CH][CH][CH]2)O |
| Gibbs energy | -1461.030391 |
| Thermal correction to Energy | 0.538809 |
| Thermal correction to Enthalpy | 0.539753 |
| Thermal correction to Gibbs energy | 0.449499 |
