| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCS(=O)(=O)c1ncc(c(n1)Cl)C(=O)NC[C@@H](c2ccc(cc2)C(C)C)[NH+](CC)CC |
| Molar mass | 495.21967 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02569 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.630263 |
| InChI | InChI=1/C24H36ClN4O3S/c1-6-9-14-33(31,32)24-27-15-20(22(25)28-24)23(30)26-16-21(29(7-2)8-3)19-12-10-18(11-13-19)17(4)5/h10-13,15,17,21,29H,6-9,14,16H2,1-5H3,(H,26,30)/t21-/m0/s1/f/h26H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2228.288647 |
| Input SMILES | CCCCS(=O)(=O)c1ncc(c(n1)Cl)C(=O)NC[C@H]([NH+](CC)CC)c1ccc(cc1)C(C)C |
| Number of orbitals | 575 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C24H36ClN4O3S/c1-6-9-14-33(31,32)24-27-15-20(22(25)28-24)23(30)26-16-21(29(7-2)8-3)19-12-10-18(11-13-19)17(4)5/h10-13,15,17,21,29H,6-9,14,16H2,1-5H3,(H,26,30)/t21-/m0/s1 |
| Total Energy | -2228.254703 |
| Entropy | 3.578132D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2228.253759 |
| Standard InChI Key | InChIKey=SHNKBAVZPDLDGY-NRFANRHFSA-N |
| Final Isomeric SMILES | CCCC[S](=O)(=O)[C]1[N][CH][C]([C](Cl)[N]1)C(=O)NC[C@@H]([C]2[CH][CH][C]([CH][CH]2)C(C)C)[NH](CC)CC |
| SMILES | CCCCS(=O)(=O)[C]1[N][CH][C]([C]([N]1)[Cl])C(=O)NC[C@@H]([C]1[CH][CH][C]([CH][CH]1)C(C)C)[NH](CC)CC |
| Gibbs energy | -2228.360441 |
| Thermal correction to Energy | 0.664207 |
| Thermal correction to Enthalpy | 0.665151 |
| Thermal correction to Gibbs energy | 0.558469 |
