| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Cc2ccc(cc2)[C@@H](CNc3ccccc3O)[NH+]4CC[NH2+][C@@H](C4)Cc5ccccc5 |
| Molar mass | 479.29366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89752 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.683242 |
| InChI | InChI=1/C32H37N3O/c36-32-14-8-7-13-30(32)34-23-31(28-17-15-27(16-18-28)21-25-9-3-1-4-10-25)35-20-19-33-29(24-35)22-26-11-5-2-6-12-26/h1-18,29,31,34-36H,19-24,33H2/t29-,31-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1470.342804 |
| Input SMILES | Oc1ccccc1NC[C@@H]([NH+]1CC[NH2+][C@@H](C1)Cc1ccccc1)c1ccc(cc1)Cc1ccccc1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 486 |
| Standard InChI | InChI=1S/C32H37N3O/c36-32-14-8-7-13-30(32)34-23-31(28-17-15-27(16-18-28)21-25-9-3-1-4-10-25)35-20-19-33-29(24-35)22-26-11-5-2-6-12-26/h1-18,29,31,34-36H,19-24,33H2/t29-,31-/m1/s1 |
| Total Energy | -1470.31302 |
| Entropy | 3.330035D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1470.312075 |
| Standard InChI Key | InChIKey=AHNBTWXXBAWUAU-BVRKHOPBSA-N |
| Final Isomeric SMILES | Oc1ccccc1NC[C@@H]([NH]2CC[NH2][C@@H](C2)Cc3ccccc3)c4ccc(Cc5ccccc5)cc4 |
| SMILES | Oc1ccccc1NC[C@H](c1ccc(cc1)Cc1ccccc1)[NH]1CC[NH2][C@@H](C1)Cc1ccccc1 |
| Gibbs energy | -1470.41136 |
| Thermal correction to Energy | 0.713026 |
| Thermal correction to Enthalpy | 0.71397 |
| Thermal correction to Gibbs energy | 0.614686 |
