| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=NN([C@H](C2)c3ccccc3O)C4=NC(=O)/C(=C/c5ccccc5O)/S4 |
| Molar mass | 441.11471 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10432 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.420677 |
| InChI | InChI=1/C25H19N3O3S/c29-21-12-6-4-10-17(21)14-23-24(31)26-25(32-23)28-20(18-11-5-7-13-22(18)30)15-19(27-28)16-8-2-1-3-9-16/h1-14,20,29-30H,15H2/b23-14-/t20-/m1/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1742.770329 |
| Input SMILES | O=C1N=C(S/C/1=C\c1ccccc1O)N1N=C(C[C@@H]1c1ccccc1O)c1ccccc1 |
| Number of orbitals | 522 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C25H19N3O3S/c29-21-12-6-4-10-17(21)14-23-24(31)26-25(32-23)28-20(18-11-5-7-13-22(18)30)15-19(27-28)16-8-2-1-3-9-16/h1-14,20,29-30H,15H2/b23-14-/t20-/m1/s1 |
| Total Energy | -1742.745244 |
| Entropy | 2.881100D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1742.7443 |
| Standard InChI Key | InChIKey=ULKPFAKZBRSSCA-SPMKTWQFSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1/C=C/2S[C]([N]C2=O)N3N=C(C[C@@H]3[C]4[CH][CH][CH][CH][C]4O)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C1[N][C](S/C/1=C\[C]1[CH][CH][CH][CH][C]1O)N1N=C(C[C@@H]1[C]1[CH][CH][CH][CH][C]1O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1742.8302 |
| Thermal correction to Energy | 0.445762 |
| Thermal correction to Enthalpy | 0.446707 |
| Thermal correction to Gibbs energy | 0.360806 |
