| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nc(c(s3)C(=O)OCC=C)C)[O-])C(=O)/C=C/c4ccccc4 |
| Molar mass | 499.13277 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.91302 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.484867 |
| InChI | InChI=1/C28H23N2O5S/c1-4-16-35-27(34)25-18(3)29-28(36-25)30-23(20-13-10-17(2)11-14-20)22(24(32)26(30)33)21(31)15-12-19-8-6-5-7-9-19/h4-15,23H,1,16H2,2-3H3/b15-12+/t23-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1953.970131 |
| Input SMILES | C=CCOC(=O)c1sc(nc1C)N1[C@@H](c2ccc(cc2)C)C(=C(C1=O)[O-])C(=O)/C=C/c1ccccc1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C28H23N2O5S/c1-4-16-35-27(34)25-18(3)29-28(36-25)30-23(20-13-10-17(2)11-14-20)22(24(32)26(30)33)21(31)15-12-19-8-6-5-7-9-19/h4-15,23H,1,16H2,2-3H3/b15-12+/t23-/m0/s1 |
| Total Energy | -1953.938121 |
| Entropy | 3.472178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1953.937177 |
| Standard InChI Key | InChIKey=ZLOZXBAJVXNJEN-UXZSZYKQSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C](C(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)C(=O)N2[C]4[N][C](C)[C](S4)C(=O)OCC=C |
| SMILES | C=CCOC(=O)[C]1[C]([N][C](S1)N1[C@@H]([C]2[CH][CH][C]([CH][CH]2)C)[C]([C](=O)C1=O)[C](=O)/C=C/[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1954.0407 |
| Thermal correction to Energy | 0.516877 |
| Thermal correction to Enthalpy | 0.517821 |
| Thermal correction to Gibbs energy | 0.414299 |
