| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3cccs3)C(=CS2)/C=C(/N4CCCC4)\[O-])c5ccccc5 |
| Molar mass | 478.12591 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.53586 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.480832 |
| InChI | InChI=1/C25H24N3O3S2/c1-2-31-24(30)21-22(17-9-4-3-5-10-17)26-25-28(23(21)19-11-8-14-32-19)18(16-33-25)15-20(29)27-12-6-7-13-27/h3-5,8-11,14-16,23H,2,6-7,12-13H2,1H3/t23-/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2143.153261 |
| Input SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c1cccs1)C(=CS2)/C=C(/N1CCCC1)\[O-])c1ccccc1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H24N3O3S2/c1-2-31-24(30)21-22(17-9-4-3-5-10-17)26-25-28(23(21)19-11-8-14-32-19)18(16-33-25)15-20(29)27-12-6-7-13-27/h3-5,8-11,14-16,23H,2,6-7,12-13H2,1H3/t23-/m1/s1 |
| Total Energy | -2143.12474 |
| Entropy | 3.134328D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2143.123796 |
| Standard InChI Key | InChIKey=CQVJYPMYOZWXMG-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C]([N][C]2SC=C([CH][C]([O])N3CCCC3)N2[C@@H]1c4sccc4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@@H]1C1=[CH][CH]=CS1)[C](=CS2)[CH][C]([O])N1CCCC1)[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -2143.217246 |
| Thermal correction to Energy | 0.509353 |
| Thermal correction to Enthalpy | 0.510297 |
| Thermal correction to Gibbs energy | 0.416846 |
