| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2ccccc2[nH]1)[C@@H](C(=O)[O-])N3CCN(CC3)C(=O)[C@@H]4COc5ccccc5O4 |
| Molar mass | 434.1716 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88718 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.486263 |
| InChI | InChI=1/C24H24N3O5/c1-15-21(16-6-2-3-7-17(16)25-15)22(24(29)30)26-10-12-27(13-11-26)23(28)20-14-31-18-8-4-5-9-19(18)32-20/h2-9,20,22,25H,10-14H2,1H3/t20-,22-/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1460.014871 |
| Input SMILES | O=C([C@@H]1COc2c(O1)cccc2)N1CCN(CC1)[C@@H](c1c(C)[nH]c2c1cccc2)C(=O)[O-] |
| Number of orbitals | 528 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C24H24N3O5/c1-15-21(16-6-2-3-7-17(16)25-15)22(24(29)30)26-10-12-27(13-11-26)23(28)20-14-31-18-8-4-5-9-19(18)32-20/h2-9,20,22,25H,10-14H2,1H3/t20-,22-/m0/s1 |
| Total Energy | -1459.989266 |
| Entropy | 2.879926D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1459.988322 |
| Standard InChI Key | InChIKey=JUWINMFSGDJJDO-UNMCSNQZSA-N |
| Final Isomeric SMILES | CC1=C([C]2[CH][CH][CH][CH][C]2N1)[C@H](N3CCN(CC3)C(=O)[C@@H]4CO[C]5[CH][CH][CH][CH][C]5O4)C([O])=O |
| SMILES | O=C([C@@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1)N1CCN(CC1)[C@@H]([C]1=C(C)N[C]2[C]1[CH][CH][CH][CH]2)[C]([O])=O |
| Gibbs energy | -1460.074187 |
| Thermal correction to Energy | 0.511868 |
| Thermal correction to Enthalpy | 0.512812 |
| Thermal correction to Gibbs energy | 0.426947 |
