| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)C[C@H]2C(=O)N(/C(=N\N=C\c3ccc(c(c3)OC)O)/S2)c4cccc(c4)O |
| Molar mass | 504.14674 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.26215 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.500529 |
| InChI | InChI=1/C26H24N4O5S/c1-16-6-9-18(10-7-16)28-24(33)14-23-25(34)30(19-4-3-5-20(31)13-19)26(36-23)29-27-15-17-8-11-21(32)22(12-17)35-2/h3-13,15,23,31-32H,14H2,1-2H3,(H,28,33)/b27-15+,29-26+/t23-/m0/s1/f/h28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1987.648867 |
| Input SMILES | COc1cc(/C=N/N=C\2/S[C@H](C(=O)N2c2cccc(c2)O)CC(=O)Nc2ccc(cc2)C)ccc1O |
| Number of orbitals | 592 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C26H24N4O5S/c1-16-6-9-18(10-7-16)28-24(33)14-23-25(34)30(19-4-3-5-20(31)13-19)26(36-23)29-27-15-17-8-11-21(32)22(12-17)35-2/h3-13,15,23,31-32H,14H2,1-2H3,(H,28,33)/b27-15+,29-26+/t23-/m0/s1 |
| Total Energy | -1987.616968 |
| Entropy | 3.543954D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1987.616024 |
| Standard InChI Key | InChIKey=YULDHXFVEYQVHR-ASPGWYLASA-N |
| Final Isomeric SMILES | COc1cc(ccc1O)\C=N\N=C2\S[C@@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2c4cccc(O)c4 |
| SMILES | COc1cc(/C=N/N=C\2/S[C@H](C(=O)N2c2cccc(c2)O)CC(=O)Nc2ccc(cc2)C)ccc1O |
| Gibbs energy | -1987.721687 |
| Thermal correction to Energy | 0.532427 |
| Thermal correction to Enthalpy | 0.533371 |
| Thermal correction to Gibbs energy | 0.427708 |
