| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)NC(=O)c2c(cc(nc2SCC(=O)Nc3ccc(cc3C)C)C)C |
| Molar mass | 447.19805 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75793 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.537113 |
| InChI | InChI=1/C26H29N3O2S/c1-6-20-8-10-21(11-9-20)28-25(31)24-18(4)14-19(5)27-26(24)32-15-23(30)29-22-12-7-16(2)13-17(22)3/h7-14H,6,15H2,1-5H3,(H,28,31)(H,29,30)/f/h28-29H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1711.57003 |
| Input SMILES | CCc1ccc(cc1)NC(=O)c1c(C)cc(nc1SCC(=O)Nc1ccc(cc1C)C)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H29N3O2S/c1-6-20-8-10-21(11-9-20)28-25(31)24-18(4)14-19(5)27-26(24)32-15-23(30)29-22-12-7-16(2)13-17(22)3/h7-14H,6,15H2,1-5H3,(H,28,31)(H,29,30) |
| Total Energy | -1711.538801 |
| Entropy | 3.455073D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1711.537857 |
| Standard InChI Key | InChIKey=DDEKLJWCWIEBBK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]2[C](C)[CH][C](C)[N][C]2SCC(=O)N[C]3[CH][CH][C](C)[CH][C]3C |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]1[C]([CH][C]([N][C]1SCC(=O)N[C]1[CH][CH][C]([CH][C]1C)C)C)C |
| Gibbs energy | -1711.64087 |
| Thermal correction to Energy | 0.568342 |
| Thermal correction to Enthalpy | 0.569286 |
| Thermal correction to Gibbs energy | 0.466273 |
