| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1cccc(c1)[C@H]2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C |
| Molar mass | 447.12528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76391 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.443359 |
| InChI | InChI=1/C24H21N3O4S/c1-3-4-12-30-16-9-7-8-15(13-16)20-19-21(28)17-10-5-6-11-18(17)31-22(19)23(29)27(20)24-26-25-14(2)32-24/h5-11,13,20H,3-4,12H2,1-2H3/t20-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1780.924151 |
| Input SMILES | CCCCOc1cccc(c1)[C@@H]1N(c2nnc(s2)C)C(=O)c2c1c(=O)c1c(o2)cccc1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C24H21N3O4S/c1-3-4-12-30-16-9-7-8-15(13-16)20-19-21(28)17-10-5-6-11-18(17)31-22(19)23(29)27(20)24-26-25-14(2)32-24/h5-11,13,20H,3-4,12H2,1-2H3/t20-/m0/s1 |
| Total Energy | -1780.89765 |
| Entropy | 2.961462D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1780.896706 |
| Standard InChI Key | InChIKey=BLIFQMWYIQKZHL-FQEVSTJZSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]2N(C(=O)C3=C2C(=O)[C]4[CH][CH][CH][CH][C]4O3)c5sc(C)nn5 |
| SMILES | CCCCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]1N(c2nnc(s2)C)C(=O)C2=C1C(=O)[C]1[C]([CH][CH][CH][CH]1)O2 |
| Gibbs energy | -1780.985002 |
| Thermal correction to Energy | 0.469859 |
| Thermal correction to Enthalpy | 0.470804 |
| Thermal correction to Gibbs energy | 0.382507 |
