| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN([C@@H](C)c1nc2ccccc2c(=O)n1c3cc(ccc3OC)C)C(=O)Cc4cccs4 |
| Molar mass | 461.17731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.13508 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.522967 |
| InChI | InChI=1/C26H27N3O3S/c1-5-28(24(30)16-19-9-8-14-33-19)18(3)25-27-21-11-7-6-10-20(21)26(31)29(25)22-15-17(2)12-13-23(22)32-4/h6-15,18H,5,16H2,1-4H3/t18-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1785.242832 |
| Input SMILES | CCN([C@H](c1nc2ccccc2c(=O)n1c1cc(C)ccc1OC)C)C(=O)Cc1cccs1 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H27N3O3S/c1-5-28(24(30)16-19-9-8-14-33-19)18(3)25-27-21-11-7-6-10-20(21)26(31)29(25)22-15-17(2)12-13-23(22)32-4/h6-15,18H,5,16H2,1-4H3/t18-/m0/s1 |
| Total Energy | -1785.213615 |
| Entropy | 3.163307D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1785.212671 |
| Standard InChI Key | InChIKey=CGLNIQGQFHQSJZ-SFHVURJKSA-N |
| Final Isomeric SMILES | CCN([C@@H](C)C1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1[C]3[CH][C](C)[CH][CH][C]3OC)C(=O)Cc4sccc4 |
| SMILES | CCN([C@H](C1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1[C]1[CH][C]([CH][CH][C]1OC)C)C)C(=O)CC1=[CH][CH]=CS1 |
| Gibbs energy | -1785.306985 |
| Thermal correction to Energy | 0.552185 |
| Thermal correction to Enthalpy | 0.553129 |
| Thermal correction to Gibbs energy | 0.458815 |
