| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H]2C(=C(C(=O)N2c3nc(c(s3)C(=O)OCC)C)[O-])C(=O)/C=C/c4ccccc4 |
| Molar mass | 501.14842 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.93016 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.510268 |
| InChI | InChI=1/C28H25N2O5S/c1-4-18-11-14-20(15-12-18)23-22(21(31)16-13-19-9-7-6-8-10-19)24(32)26(33)30(23)28-29-17(3)25(36-28)27(34)35-5-2/h6-16,23H,4-5H2,1-3H3/b16-13+/t23-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1955.139469 |
| Input SMILES | CCOC(=O)c1sc(nc1C)N1[C@H](c2ccc(cc2)CC)C(=C(C1=O)[O-])C(=O)/C=C/c1ccccc1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C28H25N2O5S/c1-4-18-11-14-20(15-12-18)23-22(21(31)16-13-19-9-7-6-8-10-19)24(32)26(33)30(23)28-29-17(3)25(36-28)27(34)35-5-2/h6-16,23H,4-5H2,1-3H3/b16-13+/t23-/m1/s1 |
| Total Energy | -1955.107158 |
| Entropy | 3.477612D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1955.106214 |
| Standard InChI Key | InChIKey=IJQIACUXJTZSKL-HRNYAPDYSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1S[C]([N][C]1C)N2[C@H]([C]3[CH][CH][C]([CH][CH]3)CC)[C](C(=O)\C=C\[C]4[CH][CH][CH][CH][CH]4)C(=O)C2=O |
| SMILES | CCOC(=O)[C]1[C]([N][C](S1)N1[C@H]([C]2[CH][CH][C]([CH][CH]2)CC)[C]([C](=O)C1=O)[C](=O)/C=C/[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1955.209899 |
| Thermal correction to Energy | 0.542579 |
| Thermal correction to Enthalpy | 0.543523 |
| Thermal correction to Gibbs energy | 0.439838 |
