| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@H](C)Oc4ccc(cc4)OC |
| Molar mass | 496.28115 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73208 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.687746 |
| InChI | InChI=1/C28H38N3O5/c1-4-35-25-8-6-5-7-23(25)27(33)31-18-24(28(19-31)13-15-29-16-14-28)26(32)30-17-20(2)36-22-11-9-21(34-3)10-12-22/h5-12,20,24H,4,13-19,29H2,1-3H3,(H,30,32)/t20-,24+/m0/s1/f/h30H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1619.233563 |
| Input SMILES | CCOc1ccccc1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@@H](Oc1ccc(cc1)OC)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C28H38N3O5/c1-4-35-25-8-6-5-7-23(25)27(33)31-18-24(28(19-31)13-15-29-16-14-28)26(32)30-17-20(2)36-22-11-9-21(34-3)10-12-22/h5-12,20,24H,4,13-19,29H2,1-3H3,(H,30,32)/t20-,24+/m0/s1 |
| Total Energy | -1619.200753 |
| Entropy | 3.408687D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.199809 |
| Standard InChI Key | InChIKey=ZOJQHOOSNWTKNH-GBXCKJPGSA-N |
| Final Isomeric SMILES | CCOc1ccccc1C(=O)N2C[C@H](C(=O)NC[C@H](C)Oc3ccc(OC)cc3)C4(CC[NH2]CC4)C2 |
| SMILES | CCOc1ccccc1C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NC[C@@H](Oc1ccc(cc1)OC)C |
| Gibbs energy | -1619.301439 |
| Thermal correction to Energy | 0.720557 |
| Thermal correction to Enthalpy | 0.721501 |
| Thermal correction to Gibbs energy | 0.619871 |
