| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(cc(=O)[nH]c2sc1C(=O)[O-])CSc3nc4c(c5c(s4)CCCC5)c(=O)n3CC=C |
| Molar mass | 498.0616 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.27139 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.429558 |
| InChI | InChI=1/C23H20N3O4S3/c1-3-8-26-21(28)17-13-6-4-5-7-14(13)32-20(17)25-23(26)31-10-12-9-15(27)24-19-16(12)11(2)18(33-19)22(29)30/h3,9H,1,4-8,10H2,2H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2537.592956 |
| Input SMILES | C=CCn1c(SCc2cc(=O)[nH]c3c2c(C)c(s3)C(=O)[O-])nc2c(c1=O)c1CCCCc1s2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H20N3O4S3/c1-3-8-26-21(28)17-13-6-4-5-7-14(13)32-20(17)25-23(26)31-10-12-9-15(27)24-19-16(12)11(2)18(33-19)22(29)30/h3,9H,1,4-8,10H2,2H3,(H,24,27) |
| Total Energy | -2537.56488 |
| Entropy | 3.068925D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2537.563936 |
| Standard InChI Key | InChIKey=YNUUNLYTMCHKFC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(S[C]2NC(=O)C=C(CS[C]3[N][C]4SC5=C(CCCC5)[C]4C(=O)N3CC=C)[C]12)C([O])=O |
| SMILES | C=CCN1[C]([N][C]2[C]([C]3=C(S2)CCCC3)C1=O)SC[C]1=[CH][C](=O)N[C]2[C]1[C](=C(S2)[C]([O])=O)C |
| Gibbs energy | -2537.655436 |
| Thermal correction to Energy | 0.457634 |
| Thermal correction to Enthalpy | 0.458578 |
| Thermal correction to Gibbs energy | 0.367078 |
