| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@@H]1CCCN(C1)/C(=C/C2=CSC3=NC(=C([C@H](N23)c4ccsc4)C(=O)OC)C)/[O-] |
| Molar mass | 488.13139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.45179 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.503185 |
| InChI | InChI=1/C23H26N3O5S2/c1-4-31-21(28)15-6-5-8-25(11-15)18(27)10-17-13-33-23-24-14(2)19(22(29)30-3)20(26(17)23)16-7-9-32-12-16/h7,9-10,12-13,15,20H,4-6,8,11H2,1-3H3/t15-,20-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2218.311126 |
| Input SMILES | CCOC(=O)[C@@H]1CCCN(C1)/C(=C/C1=CSC2=NC(=C([C@H](N12)c1cscc1)C(=O)OC)C)/[O-] |
| Number of orbitals | 555 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C23H26N3O5S2/c1-4-31-21(28)15-6-5-8-25(11-15)18(27)10-17-13-33-23-24-14(2)19(22(29)30-3)20(26(17)23)16-7-9-32-12-16/h7,9-10,12-13,15,20H,4-6,8,11H2,1-3H3/t15-,20-/m1/s1 |
| Total Energy | -2218.280666 |
| Entropy | 3.280060D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2218.279721 |
| Standard InChI Key | InChIKey=FTGOXEJJUXBSBQ-FOIQADDNSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CCCN(C1)[C]([O])[CH]C2=CS[C]3[N][C](C)[C]([C@H](N23)c4cscc4)C(=O)OC |
| SMILES | CCOC(=O)[C@@H]1CCCN(C1)[C]([CH][C]1=CS[C]2[N]1[C@H]([C]1=CSC=[CH]1)[C]([C]([N]2)C)[C](=O)OC)[O] |
| Gibbs energy | -2218.377516 |
| Thermal correction to Energy | 0.533646 |
| Thermal correction to Enthalpy | 0.53459 |
| Thermal correction to Gibbs energy | 0.436796 |
