| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1ccc(cc1)NC(=O)c2c3c(sc2NC(=O)C[NH+]4CCCCCC4)CCC3 |
| Molar mass | 470.21135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.208 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.592736 |
| InChI | InChI=1/C25H32N3O4S/c1-2-32-25(31)17-10-12-18(13-11-17)26-23(30)22-19-8-7-9-20(19)33-24(22)27-21(29)16-28-14-5-3-4-6-15-28/h10-13,28H,2-9,14-16H2,1H3,(H,26,30)(H,27,29)/f/h26-27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1824.921959 |
| Input SMILES | CCOC(=O)c1ccc(cc1)NC(=O)c1c(NC(=O)C[NH+]2CCCCCC2)sc2c1CCC2 |
| Number of orbitals | 563 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C25H32N3O4S/c1-2-32-25(31)17-10-12-18(13-11-17)26-23(30)22-19-8-7-9-20(19)33-24(22)27-21(29)16-28-14-5-3-4-6-15-28/h10-13,28H,2-9,14-16H2,1H3,(H,26,30)(H,27,29) |
| Total Energy | -1824.892082 |
| Entropy | 3.271239D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1824.891137 |
| Standard InChI Key | InChIKey=QRBHKTQTDDWZRN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)N[C]([O])[C]2[C](NC(=O)C[NH]3CCCCCC3)SC4=C2CCC4 |
| SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)N[C]([O])[C]1[C](SC2=[C]1CCC2)[NH][C](=O)C[NH]1CCCCCC1 |
| Gibbs energy | -1824.988669 |
| Thermal correction to Energy | 0.622613 |
| Thermal correction to Enthalpy | 0.623558 |
| Thermal correction to Gibbs energy | 0.526026 |
