| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccccc1)NC(=O)c2ccccc2NC(=O)COC(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O |
| Molar mass | 489.18999 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2891 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.547108 |
| InChI | InChI=1/C27H27N3O6/c1-17(18-9-3-2-4-10-18)28-25(33)21-13-7-8-14-22(21)29-23(31)16-36-24(32)15-30-26(34)19-11-5-6-12-20(19)27(30)35/h2-10,13-14,17,19-20H,11-12,15-16H2,1H3,(H,28,33)(H,29,31)/t17-,19-,20+/m0/s1/f/h28-29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1650.246866 |
| Input SMILES | O=C(CN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)OCC(=O)Nc1ccccc1C(=O)N[C@H](c1ccccc1)C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C27H27N3O6/c1-17(18-9-3-2-4-10-18)28-25(33)21-13-7-8-14-22(21)29-23(31)16-36-24(32)15-30-26(34)19-11-5-6-12-20(19)27(30)35/h2-10,13-14,17,19-20H,11-12,15-16H2,1H3,(H,28,33)(H,29,31)/t17-,19-,20+/m0/s1 |
| Total Energy | -1650.216172 |
| Entropy | 3.452792D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1650.215228 |
| Standard InChI Key | InChIKey=LLBCFPXKTRDXCB-YSIASYRMSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c4ccccc4 |
| SMILES | O=C(CN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)OCC(=O)Nc1ccccc1C(=O)N[C@H](c1ccccc1)C |
| Gibbs energy | -1650.318173 |
| Thermal correction to Energy | 0.577802 |
| Thermal correction to Enthalpy | 0.578746 |
| Thermal correction to Gibbs energy | 0.475801 |
