| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c2c(c(=O)n(c1=O)C)[C@@H](C(=O)N2)CC(=O)NCC(C)(c3ccccc3)c4ccccc4 |
| Molar mass | 488.24236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72039 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.608577 |
| InChI | InChI=1/C28H34N4O4/c1-4-5-16-32-24-23(26(35)31(3)27(32)36)21(25(34)30-24)17-22(33)29-18-28(2,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21,23-24H,4-5,16-18H2,1-3H3,(H,29,33)(H,30,34)/t21-,23-,24-/m0/s1/f/h29-30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1595.686236 |
| Input SMILES | CCCCn1c2NC(=O)[C@H](c2c(=O)n(c1=O)C)CC(=O)NCC(c1ccccc1)(c1ccccc1)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H34N4O4/c1-4-5-16-32-24-23(26(35)31(3)27(32)36)21(25(34)30-24)17-22(33)29-18-28(2,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21,23-24H,4-5,16-18H2,1-3H3,(H,29,33)(H,30,34)/t21-,23-,24-/m0/s1 |
| Total Energy | -1595.654161 |
| Entropy | 3.398189D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.653217 |
| Standard InChI Key | InChIKey=XXIHWJORLMYKMW-XWGVYQGASA-N |
| Final Isomeric SMILES | CCCCN1[C@@H]2NC(=O)[C@@H](CC(=O)NCC(C)(c3ccccc3)c4ccccc4)[C@@H]2C(=O)N(C)C1=O |
| SMILES | CCCCN1[C@@H]2NC(=O)[C@H]([C@@H]2C(=O)N(C1=O)C)CC(=O)NCC(c1ccccc1)(c1ccccc1)C |
| Gibbs energy | -1595.754534 |
| Thermal correction to Energy | 0.640652 |
| Thermal correction to Enthalpy | 0.641596 |
| Thermal correction to Gibbs energy | 0.540279 |
