| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)c2nc(cs2)CC(=O)NC[C@@H](c3ccccc3)c4c[nH]c5c4cccc5 |
| Molar mass | 497.17731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22977 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.544428 |
| InChI | InChI=1/C29H27N3O3S/c1-34-26-13-12-20(14-27(26)35-2)29-32-21(18-36-29)15-28(33)31-16-23(19-8-4-3-5-9-19)24-17-30-25-11-7-6-10-22(24)25/h3-14,17-18,23,30H,15-16H2,1-2H3,(H,31,33)/t23-/m0/s1/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1898.800153 |
| Input SMILES | COc1cc(ccc1OC)c1scc(n1)CC(=O)NC[C@H](c1c[nH]c2c1cccc2)c1ccccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C29H27N3O3S/c1-34-26-13-12-20(14-27(26)35-2)29-32-21(18-36-29)15-28(33)31-16-23(19-8-4-3-5-9-19)24-17-30-25-11-7-6-10-22(24)25/h3-14,17-18,23,30H,15-16H2,1-2H3,(H,31,33)/t23-/m0/s1 |
| Total Energy | -1898.769828 |
| Entropy | 3.357874D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1898.768884 |
| Standard InChI Key | InChIKey=GNEOMJLABGVOAP-QHCPKHFHSA-N |
| Final Isomeric SMILES | COc1ccc(cc1OC)c2scc(CC(=O)NC[C@@H](c3ccccc3)c4c[nH]c5ccccc45)n2 |
| SMILES | COc1cc(ccc1OC)c1scc(n1)CC(=O)NC[C@H](c1c[nH]c2c1cccc2)c1ccccc1 |
| Gibbs energy | -1898.868999 |
| Thermal correction to Energy | 0.574753 |
| Thermal correction to Enthalpy | 0.575697 |
| Thermal correction to Gibbs energy | 0.475582 |
