| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCOc1cccc(c1)[C@@H]2c3c(=O)c4cc(c(cc4oc3C(=O)N2c5nnc(s5)CC)C)Cl |
| Molar mass | 523.13326 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.68173 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.523887 |
| InChI | InChI=1/C27H26ClN3O4S/c1-4-6-7-11-34-17-10-8-9-16(13-17)23-22-24(32)18-14-19(28)15(3)12-20(18)35-25(22)26(33)31(23)27-30-29-21(5-2)36-27/h8-10,12-14,23H,4-7,11H2,1-3H3/t23-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2356.848273 |
| Input SMILES | CCCCCOc1cccc(c1)[C@H]1N(c2nnc(s2)CC)C(=O)c2c1c(=O)c1c(o2)cc(c(c1)Cl)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H26ClN3O4S/c1-4-6-7-11-34-17-10-8-9-16(13-17)23-22-24(32)18-14-19(28)15(3)12-20(18)35-25(22)26(33)31(23)27-30-29-21(5-2)36-27/h8-10,12-14,23H,4-7,11H2,1-3H3/t23-/m1/s1 |
| Total Energy | -2356.816342 |
| Entropy | 3.415294D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2356.815398 |
| Standard InChI Key | InChIKey=GTWPMVQZSUYQSY-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCCCCOc1cccc(c1)[C@H]2N(C(=O)C3=C2C(=O)c4cc(Cl)c(C)cc4O3)c5sc(CC)nn5 |
| SMILES | CCCCCOc1cccc(c1)[C@H]1N(c2nnc(s2)CC)C(=O)c2c1c(=O)c1c(o2)cc(c(c1)Cl)C |
| Gibbs energy | -2356.917225 |
| Thermal correction to Energy | 0.555818 |
| Thermal correction to Enthalpy | 0.556762 |
| Thermal correction to Gibbs energy | 0.454935 |
