| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccccc1)NC(=O)c2cc(cc(c2)S(=O)(=O)NC(C)C)NC3CCCCC3 |
| Molar mass | 443.22426 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71249 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.585328 |
| InChI | InChI=1/C24H33N3O3S/c1-17(2)27-31(29,30)23-15-20(14-22(16-23)26-21-12-8-5-9-13-21)24(28)25-18(3)19-10-6-4-7-11-19/h4,6-7,10-11,14-18,21,26-27H,5,8-9,12-13H2,1-3H3,(H,25,28)/t18-/m0/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1712.881722 |
| Input SMILES | CC(NS(=O)(=O)c1cc(NC2CCCCC2)cc(c1)C(=O)N[C@H](c1ccccc1)C)C |
| Number of orbitals | 535 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H33N3O3S/c1-17(2)27-31(29,30)23-15-20(14-22(16-23)26-21-12-8-5-9-13-21)24(28)25-18(3)19-10-6-4-7-11-19/h4,6-7,10-11,14-18,21,26-27H,5,8-9,12-13H2,1-3H3,(H,25,28)/t18-/m0/s1 |
| Total Energy | -1712.852563 |
| Entropy | 3.205065D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1712.851619 |
| Standard InChI Key | InChIKey=CUDGGBWHZVLDLC-SFHVURJKSA-N |
| Final Isomeric SMILES | CC(C)N[S](=O)(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)N[C@@H](C)[C]2[CH][CH][CH][CH][CH]2)NC3CCCCC3 |
| SMILES | CC(NS(=O)(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)N[C@H]([C]1[CH][CH][CH][CH][CH]1)C)NC1CCCCC1)C |
| Gibbs energy | -1712.947178 |
| Thermal correction to Energy | 0.614487 |
| Thermal correction to Enthalpy | 0.615431 |
| Thermal correction to Gibbs energy | 0.519872 |
