| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)N2C[C@@H](CC2=O)C(=O)NC[C@@H](c3cccs3)[NH+](C)C |
| Molar mass | 402.18514 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.16445 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.509598 |
| InChI | InChI=1/C21H28N3O3S/c1-4-27-17-9-7-16(8-10-17)24-14-15(12-20(24)25)21(26)22-13-18(23(2)3)19-6-5-11-28-19/h5-11,15,18,23H,4,12-14H2,1-3H3,(H,22,26)/t15-,18+/m1/s1/f/h22H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1596.274844 |
| Input SMILES | CCOc1ccc(cc1)N1C[C@@H](CC1=O)C(=O)NC[C@@H](c1cccs1)[NH+](C)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C21H28N3O3S/c1-4-27-17-9-7-16(8-10-17)24-14-15(12-20(24)25)21(26)22-13-18(23(2)3)19-6-5-11-28-19/h5-11,15,18,23H,4,12-14H2,1-3H3,(H,22,26)/t15-,18+/m1/s1 |
| Total Energy | -1596.248457 |
| Entropy | 3.059567D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1596.247513 |
| Standard InChI Key | InChIKey=HVGDJTLYOJWFTM-QAPCUYQASA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)N2C[C@@H](CC2=O)C(=O)NC[C@H]([NH](C)C)c3sccc3 |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)N1C[C@@H](CC1=O)C(=O)NC[C@@H](C1=[CH][CH]=CS1)[NH](C)C |
| Gibbs energy | -1596.338734 |
| Thermal correction to Energy | 0.535986 |
| Thermal correction to Enthalpy | 0.53693 |
| Thermal correction to Gibbs energy | 0.445708 |
