| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2c(c1)nc(s2)N(Cc3ccco3)C(=O)c4ccc(cc4)N5C(=O)CCC5=O)C |
| Molar mass | 459.12528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48827 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.44923 |
| InChI | InChI=1/C22H24N2O7PS/c25-19-8-4-5-9-21(19)32(27)23-24-13-16-11-20(26)22(12-15(16)10-17(24)14-30-32)33(28,29)31-18-6-2-1-3-7-18/h1-9,11-12,15-17,24-26H,10,13-14H2,(H,23,27)/t15-,16+,17-,32-/m1/s1/f/h23H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1818.845836 |
| Input SMILES | Cc1cc(C)c2c(c1)nc(s2)N(C(=O)c1ccc(cc1)N1C(=O)CCC1=O)Cc1ccco1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C22H24N2O7PS/c25-19-8-4-5-9-21(19)32(27)23-24-13-16-11-20(26)22(12-15(16)10-17(24)14-30-32)33(28,29)31-18-6-2-1-3-7-18/h1-9,11-12,15-17,24-26H,10,13-14H2,(H,23,27)/t15-,16+,17-,32-/m1/s1 |
| Total Energy | -1818.818519 |
| Entropy | 3.056415D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1818.817574 |
| Standard InChI Key | InChIKey=ORULLVDMHZARQT-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1[P@]2(=O)N[NH]3C[C@@H]4C=C(O)C(=C[C@H]4C[C@@H]3CO2)[S](=O)(=O)O[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C1CCC(=O)N1[C]1[CH][CH][C]([CH][CH]1)C(=O)N(C1=N[C]2[C]([C]([CH][C]([CH]2)C)C)S1)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1818.908701 |
| Thermal correction to Energy | 0.476548 |
| Thermal correction to Enthalpy | 0.477492 |
| Thermal correction to Gibbs energy | 0.386365 |
