| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1NC(=O)CSc2nc3c(c(cs3)c4cccs4)c(=O)n2CC=C)C(=O)[O-] |
| Molar mass | 496.04595 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.17833 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.400627 |
| InChI | InChI=1/C23H18N3O4S3/c1-3-8-26-21(28)19-15(17-5-4-9-31-17)11-32-20(19)25-23(26)33-12-18(27)24-16-10-14(22(29)30)7-6-13(16)2/h3-7,9-11H,1,8,12H2,2H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2536.42538 |
| Input SMILES | C=CCn1c(SCC(=O)Nc2cc(ccc2C)C(=O)[O-])nc2c(c1=O)c(cs2)c1cccs1 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H18N3O4S3/c1-3-8-26-21(28)19-15(17-5-4-9-31-17)11-32-20(19)25-23(26)33-12-18(27)24-16-10-14(22(29)30)7-6-13(16)2/h3-7,9-11H,1,8,12H2,2H3,(H,24,27) |
| Total Energy | -2536.396552 |
| Entropy | 3.199631D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2536.395608 |
| Standard InChI Key | InChIKey=FMZIBEAQDKSDIG-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1NC(=O)CS[C]2[N][C]3SC=C([C]3C(=O)N2CC=C)c4sccc4)[C](=O)=O |
| SMILES | C=CCN1[C]([N][C]2[C]([C](=CS2)C2=[CH][CH]=CS2)C1=O)SCC(=O)N[C]1[CH][C]([CH][CH][C]1C)[C](=O)=O |
| Gibbs energy | -2536.491005 |
| Thermal correction to Energy | 0.429454 |
| Thermal correction to Enthalpy | 0.430398 |
| Thermal correction to Gibbs energy | 0.335001 |
