| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCCN1[C@H](C(=C(C1=O)O)C(=O)c2ccc3c(c2)C[C@H](O3)C)c4ccc(cc4)N(C)C |
| Molar mass | 492.28623 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30813 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.683829 |
| InChI | InChI=1/C29H38N3O4/c1-6-31(7-2)15-8-16-32-26(20-9-12-23(13-10-20)30(4)5)25(28(34)29(32)35)27(33)21-11-14-24-22(18-21)17-19(3)36-24/h9-14,18-19,26,31,34H,6-8,15-17H2,1-5H3/t19-,26+/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1582.219466 |
| Input SMILES | CC[NH+](CCCN1[C@@H](c2ccc(cc2)N(C)C)C(=C(C1=O)O)C(=O)c1ccc2c(c1)C[C@H](O2)C)CC |
| Number of orbitals | 616 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C29H38N3O4/c1-6-31(7-2)15-8-16-32-26(20-9-12-23(13-10-20)30(4)5)25(28(34)29(32)35)27(33)21-11-14-24-22(18-21)17-19(3)36-24/h9-14,18-19,26,31,34H,6-8,15-17H2,1-5H3/t19-,26+/m1/s1 |
| Total Energy | -1582.184974 |
| Entropy | 3.616334D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1582.184029 |
| Standard InChI Key | InChIKey=OUGUJZHIMYVDLU-BCHFMIIMSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCCN1[C@@H](c2ccc(cc2)N(C)C)C(=C(O)C1=O)C(=O)c3ccc4O[C@H](C)Cc4c3 |
| SMILES | CC[NH](CCCN1[C@@H](c2ccc(cc2)N(C)C)C(=C(C1=O)O)C(=O)c1ccc2c(c1)C[C@H](O2)C)CC |
| Gibbs energy | -1582.29185 |
| Thermal correction to Energy | 0.718322 |
| Thermal correction to Enthalpy | 0.719266 |
| Thermal correction to Gibbs energy | 0.611446 |
