| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(c(s1)NC(=O)C2CCN(CC2)S(=O)(=O)c3cccs3)C(=O)NC)C |
| Molar mass | 499.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.928 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.482479 |
| InChI | InChI=1/C20H25N3O6S3/c1-4-29-20(26)16-12(2)15(18(25)21-3)19(31-16)22-17(24)13-7-9-23(10-8-13)32(27,28)14-6-5-11-30-14/h5-6,11,13H,4,7-10H2,1-3H3,(H,21,25)(H,22,24)/f/h21-22H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2576.45991 |
| Input SMILES | CCOC(=O)c1sc(c(c1C)C(=O)NC)NC(=O)C1CCN(CC1)S(=O)(=O)c1cccs1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C20H25N3O6S3/c1-4-29-20(26)16-12(2)15(18(25)21-3)19(31-16)22-17(24)13-7-9-23(10-8-13)32(27,28)14-6-5-11-30-14/h5-6,11,13H,4,7-10H2,1-3H3,(H,21,25)(H,22,24) |
| Total Energy | -2576.429064 |
| Entropy | 3.356767D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2576.428119 |
| Standard InChI Key | InChIKey=FKYKZPOLSGKEGX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)[C]([C](NC(=O)C2CCN(CC2)[S](=O)(=O)c3sccc3)S1)C(=O)NC |
| SMILES | CCOC(=O)C1=[C]([C]([C](S1)NC(=O)[C@@H]1CCN(CC1)S(=O)(=O)C1=[CH][CH]=[CH]S1)C(=O)NC)C |
| Gibbs energy | -2576.528201 |
| Thermal correction to Energy | 0.513325 |
| Thermal correction to Enthalpy | 0.514269 |
| Thermal correction to Gibbs energy | 0.414187 |
