| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2c(=O)[nH]c(nc2s1)SCC(=O)N3CCC(CC3)C)c4ccccc4 |
| Molar mass | 413.12317 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70079 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.442407 |
| InChI | InChI=1/C21H23N3O2S2/c1-13-8-10-24(11-9-13)16(25)12-27-21-22-19(26)18-17(14(2)28-20(18)23-21)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,22,23,26)/f/h22H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1916.332916 |
| Input SMILES | CC1CCN(CC1)C(=O)CSc1nc2sc(c(c2c(=O)[nH]1)c1ccccc1)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C21H23N3O2S2/c1-13-8-10-24(11-9-13)16(25)12-27-21-22-19(26)18-17(14(2)28-20(18)23-21)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,22,23,26) |
| Total Energy | -1916.308176 |
| Entropy | 2.836626D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1916.307232 |
| Standard InChI Key | InChIKey=AJADJZCEQXAQJB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1CCN(CC1)C(=O)CS[C]2[N][C]3SC(=C([C]4[CH][CH][CH][CH][CH]4)[C]3C(=O)N2)C |
| SMILES | C[C@@H]1CC[N]([C](=O)CS[C]2[N][C]3[C]([C](=C(S3)C)[C]3[CH][CH][CH][CH][CH]3)C(=O)N2)CC1 |
| Gibbs energy | -1916.391806 |
| Thermal correction to Energy | 0.467148 |
| Thermal correction to Enthalpy | 0.468092 |
| Thermal correction to Gibbs energy | 0.383517 |
