| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)[C@@H](c1cccc(c1)O)N(Cc2ccco2)C(=O)c3c(cccc3O)O |
| Molar mass | 438.17909 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21971 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.505804 |
| InChI | InChI=1/C24H26N2O6/c1-24(2,3)25-22(30)21(15-7-4-8-16(27)13-15)26(14-17-9-6-12-32-17)23(31)20-18(28)10-5-11-19(20)29/h4-13,21,27-29H,14H2,1-3H3,(H,25,30)/t21-/m1/s1/f/h25H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1481.537534 |
| Input SMILES | Oc1cccc(c1)[C@@H](N(C(=O)c1c(O)cccc1O)Cc1ccco1)C(=O)NC(C)(C)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H26N2O6/c1-24(2,3)25-22(30)21(15-7-4-8-16(27)13-15)26(14-17-9-6-12-32-17)23(31)20-18(28)10-5-11-19(20)29/h4-13,21,27-29H,14H2,1-3H3,(H,25,30)/t21-/m1/s1 |
| Total Energy | -1481.509247 |
| Entropy | 3.020225D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1481.508303 |
| Standard InChI Key | InChIKey=XEFSCCWUVQBOBT-OAQYLSRUSA-N |
| Final Isomeric SMILES | CC(C)(C)NC(=O)[C@@H]([C]1[CH][CH][CH][C](O)[CH]1)N(Cc2occc2)C(=O)[C]3[C](O)[CH][CH][CH][C]3O |
| SMILES | O=[C]([NH]C(C)(C)C)[C@H]([N]([C](=O)[C]1[C]([CH][CH][CH][C]1O)O)CC1=[CH][CH]=CO1)[C]1[CH][CH][CH][C]([CH]1)O |
| Gibbs energy | -1481.598351 |
| Thermal correction to Energy | 0.534091 |
| Thermal correction to Enthalpy | 0.535035 |
| Thermal correction to Gibbs energy | 0.444986 |
