| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4ccncc4)c5cccc(c5)O |
| Molar mass | 442.08615 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67221 |
| Number of basis functions | 516 |
| Zero Point Vibrational Energy | 0.379995 |
| InChI | InChI=1/C24H16N3O4S/c1-13-5-6-17-18(11-13)32-24(26-17)27-20(15-3-2-4-16(28)12-15)19(22(30)23(27)31)21(29)14-7-9-25-10-8-14/h2-12,20,28H,1H3/t20-/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1778.146572 |
| Input SMILES | Oc1cccc(c1)[C@@H]1N(c2nc3c(s2)cc(cc3)C)C(=O)C(=C1C(=O)c1ccncc1)[O-] |
| Number of orbitals | 516 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C24H16N3O4S/c1-13-5-6-17-18(11-13)32-24(26-17)27-20(15-3-2-4-16(28)12-15)19(22(30)23(27)31)21(29)14-7-9-25-10-8-14/h2-12,20,28H,1H3/t20-/m0/s1 |
| Total Energy | -1778.121511 |
| Entropy | 2.840684D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1778.120567 |
| Standard InChI Key | InChIKey=XKJQVVWSUWQNHB-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@@H]([C]4[CH][CH][CH][C](O)[CH]4)[C](C(=O)[C]5[CH][CH][N][CH][CH]5)C(=O)C3=O |
| SMILES | O[C]1[CH][CH][CH][C]([CH]1)[C@H]1[C]([C](=O)C(=O)N1C1=N[C]2[C]([CH][C]([CH][CH]2)C)S1)[C](=O)[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1778.205262 |
| Thermal correction to Energy | 0.405055 |
| Thermal correction to Enthalpy | 0.406 |
| Thermal correction to Gibbs energy | 0.321304 |
