| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cn1)NC(=O)c2ccccc2SCC(=O)Nc3ccc(c(c3)OC)OC |
| Molar mass | 466.16748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6861 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.507778 |
| InChI | InChI=1/C24H26N4O4S/c1-28(2)22-12-10-17(14-25-22)27-24(30)18-7-5-6-8-21(18)33-15-23(29)26-16-9-11-19(31-3)20(13-16)32-4/h5-14H,15H2,1-4H3,(H,26,29)(H,27,30)/f/h26-27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1838.209208 |
| Input SMILES | COc1cc(ccc1OC)NC(=O)CSc1ccccc1C(=O)Nc1ccc(nc1)N(C)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H26N4O4S/c1-28(2)22-12-10-17(14-25-22)27-24(30)18-7-5-6-8-21(18)33-15-23(29)26-16-9-11-19(31-3)20(13-16)32-4/h5-14H,15H2,1-4H3,(H,26,29)(H,27,30) |
| Total Energy | -1838.17799 |
| Entropy | 3.482475D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1838.177046 |
| Standard InChI Key | InChIKey=NSYSELSIDIHLRN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)NC(=O)CS[C]2[CH][CH][CH][CH][C]2C(=O)N[C]3[CH][CH][C]([N][CH]3)N(C)C |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)NC(=O)CS[C]1[CH][CH][CH][CH][C]1C(=O)N[C]1[CH][CH][C]([N][CH]1)N(C)C |
| Gibbs energy | -1838.280876 |
| Thermal correction to Energy | 0.538996 |
| Thermal correction to Enthalpy | 0.539941 |
| Thermal correction to Gibbs energy | 0.43611 |
