| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC/C(=N\NC(=O)CSc1nc2c(c3c(s2)CCCC3)c(=O)n1c4ccccc4)/c5ccc(cc5)O |
| Molar mass | 518.14463 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68528 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.526043 |
| InChI | InChI=1/C27H30N4O3S2/c1-2-21(17-12-14-19(32)15-13-17)29-30-23(33)16-35-27-28-25-24(20-10-6-7-11-22(20)36-25)26(34)31(27)18-8-4-3-5-9-18/h3-5,8-9,12-15,24-25,27-28,32H,2,6-7,10-11,16H2,1H3,(H,30,33)/b29-21+/t24-,25+,27-/m1/s1/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2274.466044 |
| Input SMILES | CC/C(=N\NC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3)/c1ccc(cc1)O |
| Number of orbitals | 600 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C27H30N4O3S2/c1-2-21(17-12-14-19(32)15-13-17)29-30-23(33)16-35-27-28-25-24(20-10-6-7-11-22(20)36-25)26(34)31(27)18-8-4-3-5-9-18/h3-5,8-9,12-15,24-25,27-28,32H,2,6-7,10-11,16H2,1H3,(H,30,33)/b29-21+/t24-,25+,27-/m1/s1 |
| Total Energy | -2274.434928 |
| Entropy | 3.371424D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2274.433984 |
| Standard InChI Key | InChIKey=MJNFNQVHLVOCCX-XCGFCNPNSA-N |
| Final Isomeric SMILES | CC\C(=N/NC(=O)CS[C@@H]1N[C@H]2SC3=C(CCCC3)[C@H]2C(=O)N1c4ccccc4)c5ccc(O)cc5 |
| SMILES | CC/C(=N\NC(=O)CS[C@@H]1N[C@H]2SC3=C([C@H]2C(=O)N1c1ccccc1)CCCC3)/c1ccc(cc1)O |
| Gibbs energy | -2274.534503 |
| Thermal correction to Energy | 0.557159 |
| Thermal correction to Enthalpy | 0.558103 |
| Thermal correction to Gibbs energy | 0.457584 |
