| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc(cc1)NC(=O)NC2CC2)NC(=O)NC[C@@H](COCC(C)C)O |
| Molar mass | 392.24236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.00856 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.555784 |
| InChI | InChI=1/C20H32N4O4/c1-13(2)11-28-12-18(25)10-21-19(26)22-14(3)15-4-6-16(7-5-15)23-20(27)24-17-8-9-17/h4-7,13-14,17-18,25H,8-12H2,1-3H3,(H2,21,22,26)(H2,23,24,27)/t14-,18+/m1/s1/f/h21-24H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1292.707149 |
| Input SMILES | C[C@H](c1ccc(cc1)NC(=O)NC1CC1)NC(=O)NC[C@@H](COCC(C)C)O |
| Number of orbitals | 484 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C20H32N4O4/c1-13(2)11-28-12-18(25)10-21-19(26)22-14(3)15-4-6-16(7-5-15)23-20(27)24-17-8-9-17/h4-7,13-14,17-18,25H,8-12H2,1-3H3,(H2,21,22,26)(H2,23,24,27)/t14-,18+/m1/s1 |
| Total Energy | -1292.677975 |
| Entropy | 3.251618D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1292.67703 |
| Standard InChI Key | InChIKey=JGNPKEYSUGUGOK-KDOFPFPSSA-N |
| Final Isomeric SMILES | CC(C)COC[C@@H](O)CNC(=O)N[C@H](C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)NC2CC2 |
| SMILES | C[C@H]([C]1[CH][CH][C]([CH][CH]1)NC(=O)NC1CC1)NC(=O)NC[C@@H](COCC(C)C)O |
| Gibbs energy | -1292.773977 |
| Thermal correction to Energy | 0.584959 |
| Thermal correction to Enthalpy | 0.585903 |
| Thermal correction to Gibbs energy | 0.488956 |
