| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@H]2c3c(=O)c4cc(c(cc4oc3C(=O)N2c5nc6c(cc(cc6s5)C)C)C)C |
| Molar mass | 494.16641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95412 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.528205 |
| InChI | InChI=1/C30H26N2O3S/c1-6-19-7-9-20(10-8-19)26-24-27(33)21-13-16(3)17(4)14-22(21)35-28(24)29(34)32(26)30-31-25-18(5)11-15(2)12-23(25)36-30/h7-14,26H,6H2,1-5H3/t26-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1881.715197 |
| Input SMILES | CCc1ccc(cc1)[C@@H]1N(c2nc3c(s2)cc(cc3C)C)C(=O)c2c1c(=O)c1c(o2)cc(c(c1)C)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C30H26N2O3S/c1-6-19-7-9-20(10-8-19)26-24-27(33)21-13-16(3)17(4)14-22(21)35-28(24)29(34)32(26)30-31-25-18(5)11-15(2)12-23(25)36-30/h7-14,26H,6H2,1-5H3/t26-/m0/s1 |
| Total Energy | -1881.684574 |
| Entropy | 3.250176D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1881.68363 |
| Standard InChI Key | InChIKey=QQRIBEXRNZXDSD-SANMLTNESA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]2N(C(=O)C3=C2C(=O)[C]4[CH][C](C)[C](C)[CH][C]4O3)C5=N[C]6[C](C)[CH][C](C)[CH][C]6S5 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N(C2=N[C]3[C]([CH][C]([CH][C]3C)C)S2)C(=O)C2=C1C(=O)[C]1[C]([CH][C]([C]([CH]1)C)C)O2 |
| Gibbs energy | -1881.780534 |
| Thermal correction to Energy | 0.558828 |
| Thermal correction to Enthalpy | 0.559772 |
| Thermal correction to Gibbs energy | 0.462868 |
