| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](n2c(=O)/c(=C\c3ccc(o3)c4ccccc4C(=O)[O-])/sc2=N1)c5ccccc5)C(=O)OC |
| Molar mass | 499.09638 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.62023 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.439529 |
| InChI | InChI=1/C27H19N2O6S/c1-15-22(26(33)34-2)23(16-8-4-3-5-9-16)29-24(30)21(36-27(29)28-15)14-17-12-13-20(35-17)18-10-6-7-11-19(18)25(31)32/h3-14,23H,1-2H3/t23-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1988.686281 |
| Input SMILES | COC(=O)C1=C(C)N=c2n([C@@H]1c1ccccc1)c(=O)/c(=C\c1ccc(o1)c1ccccc1C(=O)[O-])/s2 |
| Number of orbitals | 582 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H19N2O6S/c1-15-22(26(33)34-2)23(16-8-4-3-5-9-16)29-24(30)21(36-27(29)28-15)14-17-12-13-20(35-17)18-10-6-7-11-19(18)25(31)32/h3-14,23H,1-2H3/t23-/m1/s1 |
| Total Energy | -1988.657006 |
| Entropy | 3.224853D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1988.656062 |
| Standard InChI Key | InChIKey=LXBCLSOPVMUZAA-HSZRJFAPSA-N |
| Final Isomeric SMILES | COC(=O)C1=C(C)[N][C]2SC(=C[C]3[CH]C=C(O3)[C]4[CH][CH][CH][CH][C]4C([O])=O)C(=O)N2[C@@H]1[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | COC(=O)C1=[C]([N][C]2N([C@@H]1[C]1[CH][CH][CH][CH][CH]1)C(=O)/C(=[CH][C]1[CH][CH]=C(O1)[C]1[CH][CH][CH][CH][C]1[C]([O])=O)/S2)C |
| Gibbs energy | -1988.752211 |
| Thermal correction to Energy | 0.468804 |
| Thermal correction to Enthalpy | 0.469748 |
| Thermal correction to Gibbs energy | 0.373599 |
