| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1Cc2c(sc(c2C(=O)[O-])NC(=O)CCCCC(=O)Nc3c(c4c(s3)CCC4)C(=O)[O-])C1 |
| Molar mass | 474.09193 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25454 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.447312 |
| InChI | InChI=1/C22H22N2O6S2/c25-15(23-19-17(21(27)28)11-5-3-7-13(11)31-19)9-1-2-10-16(26)24-20-18(22(29)30)12-6-4-8-14(12)32-20/h1-10H2,(H,23,25)(H,24,26)/f/h23-24H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2198.659433 |
| Input SMILES | O=C(Nc1sc2c(c1C(=O)[O-])CCC2)CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CCC2 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C22H22N2O6S2/c25-15(23-19-17(21(27)28)11-5-3-7-13(11)31-19)9-1-2-10-16(26)24-20-18(22(29)30)12-6-4-8-14(12)32-20/h1-10H2,(H,23,25)(H,24,26) |
| Total Energy | -2198.632265 |
| Entropy | 3.002415D-04 |
| Number of imaginary frequencies | 2 |
| Enthalpy | -2198.631321 |
| Standard InChI Key | InChIKey=YDONQYNVIWVWJR-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)c1c2CCCc2sc1NC(=O)CCCCC(=O)Nc3sc4CCCc4c3C([O])=O |
| SMILES | O=C(NC1=[C]([C]2=C(S1)CCC2)[C]([O])=O)CCCCC(=O)NC1=[C]([C]2=C(S1)CCC2)[C]([O])=O |
| Gibbs energy | -2198.720838 |
| Thermal correction to Energy | 0.474481 |
| Thermal correction to Enthalpy | 0.475425 |
| Thermal correction to Gibbs energy | 0.385907 |
