| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)n2c(=O)c3c4c(sc3nc2SCC(=O)NC(=O)NCCOC)CCC4 |
| Molar mass | 486.13955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62133 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.504988 |
| InChI | InChI=1/C23H26N4O4S2/c1-13-7-8-16(14(2)11-13)27-21(29)19-15-5-4-6-17(15)33-20(19)26-23(27)32-12-18(28)25-22(30)24-9-10-31-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,24,25,28,30)/f/h24-25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2197.921648 |
| Input SMILES | COCCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1C)C)CCC3 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C23H26N4O4S2/c1-13-7-8-16(14(2)11-13)27-21(29)19-15-5-4-6-17(15)33-20(19)26-23(27)32-12-18(28)25-22(30)24-9-10-31-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,24,25,28,30) |
| Total Energy | -2197.890169 |
| Entropy | 3.416032D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2197.889224 |
| Standard InChI Key | InChIKey=UPSRRYXQZZGDRH-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCNC(=O)NC(=O)CS[C]1[N][C]2SC3=C(CCC3)[C]2C(=O)N1[C]4[CH][CH][C](C)[CH][C]4C |
| SMILES | COCCNC(=O)NC(=O)CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1[C]1[CH][CH][C]([CH][C]1C)C)CCC3 |
| Gibbs energy | -2197.991073 |
| Thermal correction to Energy | 0.536467 |
| Thermal correction to Enthalpy | 0.537411 |
| Thermal correction to Gibbs energy | 0.435562 |
