| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc2c1O[C@H](N3[C@@H]2CC(=N3)c4ccccc4O)c5c(ccs5)C |
| Molar mass | 406.13511 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90651 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.440438 |
| InChI | InChI=1/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1614.284138 |
| Input SMILES | CCOc1cccc2c1O[C@H](N1[C@@H]2CC(=N1)c1ccccc1O)c1sccc1C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1 |
| Total Energy | -1614.260792 |
| Entropy | 2.668623D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.259848 |
| Standard InChI Key | InChIKey=DNLGNANDJKVQJH-JPYJTQIMSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]2[C]1O[C@H](N3N=C(C[C@H]23)[C]4[CH][CH][CH][CH][C]4O)c5sccc5C |
| SMILES | CCO[C]1[CH][CH][CH][C]2[C]1O[C@@H](C1=[C]([CH]=CS1)C)N1[C@@H]2CC(=N1)[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -1614.339413 |
| Thermal correction to Energy | 0.463784 |
| Thermal correction to Enthalpy | 0.464728 |
| Thermal correction to Gibbs energy | 0.385163 |
