| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CC[NH+](C2)C[C@H](COc3ccc(cc3)OC[C@@H](C[NH+]4CCc5ccccc5C4)O)O |
| Molar mass | 490.28316 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86951 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.69517 |
| InChI | InChI=1/C30H38N2O4/c33-27(19-31-15-13-23-5-1-3-7-25(23)17-31)21-35-29-9-11-30(12-10-29)36-22-28(34)20-32-16-14-24-6-2-4-8-26(24)18-32/h1-12,27-28,31-34H,13-22H2/t27-,28-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1565.38587 |
| Input SMILES | O[C@H](C[NH+]1CCc2c(C1)cccc2)COc1ccc(cc1)OC[C@@H](C[NH+]1CCc2c(C1)cccc2)O |
| Number of orbitals | 616 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C30H38N2O4/c33-27(19-31-15-13-23-5-1-3-7-25(23)17-31)21-35-29-9-11-30(12-10-29)36-22-28(34)20-32-16-14-24-6-2-4-8-26(24)18-32/h1-12,27-28,31-34H,13-22H2/t27-,28-/m1/s1 |
| Total Energy | -1565.35524 |
| Entropy | 3.348851D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1565.354296 |
| Standard InChI Key | InChIKey=HDNYYAPJFNBNSU-VSGBNLITSA-N |
| Final Isomeric SMILES | O[C@@H](COc1ccc(OC[C@H](O)C[NH]2CCc3ccccc3C2)cc1)C[NH]4CCc5ccccc5C4 |
| SMILES | O[C@H](C[NH]1CCc2c(C1)cccc2)COc1ccc(cc1)OC[C@@H](C[NH]1CCc2c(C1)cccc2)O |
| Gibbs energy | -1565.454142 |
| Thermal correction to Energy | 0.7258 |
| Thermal correction to Enthalpy | 0.726744 |
| Thermal correction to Gibbs energy | 0.626898 |
