| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Oc6ccc(c2sc1cc(O)ccc1c2C(=O)c5ccc(N4CCN(C3CCCC3)CC4)cc5)cc6 |
| Molar mass | 498.19771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89942 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.584177 |
| InChI | InChI=1/C30H30N2O3S/c33-24-11-7-21(8-12-24)30-28(26-14-13-25(34)19-27(26)36-30)29(35)20-5-9-23(10-6-20)32-17-15-31(16-18-32)22-3-1-2-4-22/h5-14,19,22,33-34H,1-4,15-18H2 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1883.919384 |
| Input SMILES | Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)N1CCN(CC1)C1CCCC1)c1ccc(cc1)O |
| Number of orbitals | 604 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C30H30N2O3S/c33-24-11-7-21(8-12-24)30-28(26-14-13-25(34)19-27(26)36-30)29(35)20-5-9-23(10-6-20)32-17-15-31(16-18-32)22-3-1-2-4-22/h5-14,19,22,33-34H,1-4,15-18H2 |
| Total Energy | -1883.889938 |
| Entropy | 3.193963D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1883.888994 |
| Standard InChI Key | InChIKey=XNGJGVJVIOZPEE-UHFFFAOYSA-N |
| Final Isomeric SMILES | Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(cc4)N5CCN(CC5)C6CCCC6 |
| SMILES | Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)N1CCN(CC1)C1CCCC1)c1ccc(cc1)O |
| Gibbs energy | -1883.984222 |
| Thermal correction to Energy | 0.613623 |
| Thermal correction to Enthalpy | 0.614567 |
| Thermal correction to Gibbs energy | 0.519339 |
