| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)N(Cc1ccccc1)C(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)[O-] |
| Molar mass | 452.1644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.98813 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.502854 |
| InChI | InChI=1/C24H26N3O4S/c1-24(2,3)27(15-17-9-5-4-6-10-17)20(28)16-32-23-25-19-12-8-7-11-18(19)22(31)26(23)14-13-21(29)30/h4-12H,13-16H2,1-3H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1783.852049 |
| Input SMILES | [O-]C(=O)CCn1c(SCC(=O)N(C(C)(C)C)Cc2ccccc2)nc2c(c1=O)cccc2 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H26N3O4S/c1-24(2,3)27(15-17-9-5-4-6-10-17)20(28)16-32-23-25-19-12-8-7-11-18(19)22(31)26(23)14-13-21(29)30/h4-12H,13-16H2,1-3H3 |
| Total Energy | -1783.823918 |
| Entropy | 3.110951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1783.822974 |
| Standard InChI Key | InChIKey=HTISOINCWNBQQN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)N(C[C]1[CH][CH][CH][CH][CH]1)C(=O)CS[C]2[N][C]3[CH][CH][CH][CH][C]3C(=O)N2CC[C]([O])[O] |
| SMILES | [O][C]([O])CCN1[C]([N][C]2[C]([CH][CH][CH][CH]2)C1=O)SCC(=O)N(C(C)(C)C)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1783.915727 |
| Thermal correction to Energy | 0.530984 |
| Thermal correction to Enthalpy | 0.531928 |
| Thermal correction to Gibbs energy | 0.439175 |
