| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H](c2c(=O)[nH]c3ccccc3n2)SC4[NH+]=c5ccccc5=[NH+]4 |
| Molar mass | 386.12013 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.92117 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.389804 |
| InChI | InChI=1/C22H18N4OS/c27-21-19(23-15-10-4-5-11-16(15)24-21)20(14-8-2-1-3-9-14)28-22-25-17-12-6-7-13-18(17)26-22/h1-13,20,22,24-25,27H/t20-,22-/m1/s1 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1532.843314 |
| Input SMILES | O=c1[nH]c2ccccc2nc1[C@@H](c1ccccc1)SC1[NH+]=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C22H18N4OS/c27-21-19(23-15-10-4-5-11-16(15)24-21)20(14-8-2-1-3-9-14)28-22-25-17-12-6-7-13-18(17)26-22/h1-13,20,22,24-25,27H/t20-,22-/m1/s1 |
| Total Energy | -1532.82258 |
| Entropy | 2.483549D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1532.821635 |
| Standard InChI Key | InChIKey=RMYUKKDTBPLECL-IFMALSPDSA-N |
| Final Isomeric SMILES | O[C]1N[C]2[CH][CH][CH][CH][C]2[N][C]1[C@H](S[C@@H]3N[C]4C=CC=CC4=N3)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | [OH][C]1[NH][C]2[CH][CH][CH][CH][C]2[N][C]1[C@@H]([C]1[CH][CH][CH][CH][CH]1)S[C@@H]1[NH][C]2[CH]=CC=CC2=N1 |
| Gibbs energy | -1532.895682 |
| Thermal correction to Energy | 0.410538 |
| Thermal correction to Enthalpy | 0.411483 |
| Thermal correction to Gibbs energy | 0.337436 |
