| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC[NH+](CC1)[C@H](C)CNC(=O)Nc2cccc(c2)C(=O)NCC(=O)OC |
| Molar mass | 391.23453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.99631 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.550678 |
| InChI | InChI=1/C20H31N4O4/c1-14-7-9-24(10-8-14)15(2)12-22-20(27)23-17-6-4-5-16(11-17)19(26)21-13-18(25)28-3/h4-6,11,14-15,24H,7-10,12-13H2,1-3H3,(H,21,26)(H2,22,23,27)/t15-/m1/s1/f/h21-23H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1292.017005 |
| Input SMILES | COC(=O)CNC(=O)c1cccc(c1)NC(=O)NC[C@H]([NH+]1CCC(CC1)C)C |
| Number of orbitals | 482 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C20H31N4O4/c1-14-7-9-24(10-8-14)15(2)12-22-20(27)23-17-6-4-5-16(11-17)19(26)21-13-18(25)28-3/h4-6,11,14-15,24H,7-10,12-13H2,1-3H3,(H,21,26)(H2,22,23,27)/t15-/m1/s1 |
| Total Energy | -1291.989722 |
| Entropy | 3.025457D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1291.988777 |
| Standard InChI Key | InChIKey=YEAULIFSECEGIQ-OAHLLOKOSA-N |
| Final Isomeric SMILES | COC(=O)CNC(=O)[C]1[CH][CH][CH][C]([CH]1)N[C]([O])NC[C@@H](C)[NH]2CC[C@@H](C)CC2 |
| SMILES | COC(=O)CNC(=O)[C]1[CH][CH][CH][C]([CH]1)N[C]([O])NC[C@H]([NH]1CC[C@H](CC1)C)C |
| Gibbs energy | -1292.078981 |
| Thermal correction to Energy | 0.577962 |
| Thermal correction to Enthalpy | 0.578906 |
| Thermal correction to Gibbs energy | 0.488703 |
