| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](C(=O)c2c[nH]c3c2cccc3)[NH+]4CCC(CC4)C(=O)Nc5ccc6c(c5)OCO6 |
| Molar mass | 482.20798 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.17071 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.568674 |
| InChI | InChI=1/C29H30N3O4/c33-28(23-17-30-24-9-5-4-8-22(23)24)27(19-6-2-1-3-7-19)32-14-12-20(13-15-32)29(34)31-21-10-11-25-26(16-21)36-18-35-25/h1-11,16,20,23,27,30,32H,12-15,17-18H2,(H,31,34)/t23-,27-/m0/s1/f/h31H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1576.543747 |
| Input SMILES | O=C(C1CC[NH+](CC1)[C@H](C(=O)c1c[nH]c2c1cccc2)c1ccccc1)Nc1ccc2c(c1)OCO2 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C29H30N3O4/c33-28(23-17-30-24-9-5-4-8-22(23)24)27(19-6-2-1-3-7-19)32-14-12-20(13-15-32)29(34)31-21-10-11-25-26(16-21)36-18-35-25/h1-11,16,20,23,27,30,32H,12-15,17-18H2,(H,31,34)/t23-,27-/m0/s1 |
| Total Energy | -1576.5158 |
| Entropy | 3.147744D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1576.514856 |
| Standard InChI Key | InChIKey=PNNZDIVIXMMFRO-HOFKKMOUSA-N |
| Final Isomeric SMILES | O=C(Nc1ccc2OCOc2c1)[C@@H]3CC[NH](CC3)[C@H](C(=O)[C@H]4CNc5ccccc45)c6ccccc6 |
| SMILES | O=C([C@@H]1CC[NH](CC1)[C@H](C(=O)[C@H]1CNc2c1cccc2)c1ccccc1)Nc1ccc2c(c1)OCO2 |
| Gibbs energy | -1576.608706 |
| Thermal correction to Energy | 0.596621 |
| Thermal correction to Enthalpy | 0.597565 |
| Thermal correction to Gibbs energy | 0.503716 |
