| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)[C@@H]2C(=C(C(=O)N2c3nc(c(s3)C(=O)OCC=C)C)[O-])C(=O)c4cc5ccccc5o4 |
| Molar mass | 503.0913 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.15329 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.435498 |
| InChI | InChI=1/C26H19N2O7S/c1-4-11-33-25(32)23-14(3)27-26(36-23)28-20(17-10-9-13(2)34-17)19(22(30)24(28)31)21(29)18-12-15-7-5-6-8-16(15)35-18/h4-10,12,20H,1,11H2,2-3H3/t20-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2025.656789 |
| Input SMILES | C=CCOC(=O)c1sc(nc1C)N1[C@H](c2ccc(o2)C)C(=C(C1=O)[O-])C(=O)c1cc2c(o1)cccc2 |
| Number of orbitals | 582 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C26H19N2O7S/c1-4-11-33-25(32)23-14(3)27-26(36-23)28-20(17-10-9-13(2)34-17)19(22(30)24(28)31)21(29)18-12-15-7-5-6-8-16(15)35-18/h4-10,12,20H,1,11H2,2-3H3/t20-/m1/s1 |
| Total Energy | -2025.626221 |
| Entropy | 3.330974D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2025.625277 |
| Standard InChI Key | InChIKey=QSKCMRVAGSNVFH-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[N][C](S[C]1C(=O)OCC=C)N2[C@@H]([C](C(=O)C2=O)C(=O)C3=C[C]4[CH][CH][CH][CH][C]4O3)c5oc(C)cc5 |
| SMILES | C=CCOC(=O)[C]1[C]([N][C](S1)N1C(=O)[C]([C]([C](=O)C2=[CH][C]3[C]([CH][CH][CH][CH]3)O2)[C@H]1C1=[CH][CH]=C(O1)C)=O)C |
| Gibbs energy | -2025.72459 |
| Thermal correction to Energy | 0.466065 |
| Thermal correction to Enthalpy | 0.46701 |
| Thermal correction to Gibbs energy | 0.367697 |
