| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1NC(=O)c2c3c(sc2NC(=O)C[NH2+]Cc4ccccc4)CCC3 |
| Molar mass | 450.18514 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.81888 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.536613 |
| InChI | InChI=1/C25H28N3O3S/c1-2-31-20-13-7-6-12-19(20)27-24(30)23-18-11-8-14-21(18)32-25(23)28-22(29)16-26-15-17-9-4-3-5-10-17/h3-7,9-10,12-13H,2,8,11,14-16,26H2,1H3,(H,27,30)(H,28,29)/f/h27-28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1747.754732 |
| Input SMILES | CCOc1ccccc1NC(=O)c1c(NC(=O)C[NH2+]Cc2ccccc2)sc2c1CCC2 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H28N3O3S/c1-2-31-20-13-7-6-12-19(20)27-24(30)23-18-11-8-14-21(18)32-25(23)28-22(29)16-26-15-17-9-4-3-5-10-17/h3-7,9-10,12-13H,2,8,11,14-16,26H2,1H3,(H,27,30)(H,28,29) |
| Total Energy | -1747.726533 |
| Entropy | 3.172229D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1747.725588 |
| Standard InChI Key | InChIKey=ABQGUIPJZUZMHF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1N[C]([O])c2c(NC(=O)C[NH2]C[C]3[CH][CH][CH][CH][CH]3)sc4CCCc24 |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1[NH][C]([O])[C]1=[C](SC2=[C]1CCC2)[NH][C](=O)C[NH2]C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1747.820168 |
| Thermal correction to Energy | 0.564812 |
| Thermal correction to Enthalpy | 0.565756 |
| Thermal correction to Gibbs energy | 0.471176 |
