| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NC(=O)NC(C)(C)C)[NH+]1CCC(CC1)C(=O)Nc2cc(ccc2O)Cl |
| Molar mass | 425.19556 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98134 |
| Number of basis functions | 499 |
| Zero Point Vibrational Energy | 0.538275 |
| InChI | InChI=1/C20H30ClN4O4/c1-12(17(27)23-19(29)24-20(2,3)4)25-9-7-13(8-10-25)18(28)22-15-11-14(21)5-6-16(15)26/h5-6,11-13,25-26H,7-10H2,1-4H3,(H,22,28)(H2,23,24,27,29)/t12-/m0/s1/f/h22-24H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1750.888005 |
| Input SMILES | O=C(NC(C)(C)C)NC(=O)[C@@H]([NH+]1CCC(CC1)C(=O)Nc1cc(Cl)ccc1O)C |
| Number of orbitals | 499 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C20H30ClN4O4/c1-12(17(27)23-19(29)24-20(2,3)4)25-9-7-13(8-10-25)18(28)22-15-11-14(21)5-6-16(15)26/h5-6,11-13,25-26H,7-10H2,1-4H3,(H,22,28)(H2,23,24,27,29)/t12-/m0/s1 |
| Total Energy | -1750.859627 |
| Entropy | 3.114171D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1750.858683 |
| Standard InChI Key | InChIKey=IFLVVGRPSAUZND-LBPRGKRZSA-N |
| Final Isomeric SMILES | C[C@H]([NH]1CC[C@H](CC1)C(=O)N[C]2[CH][C](Cl)[CH][CH][C]2O)C(=O)NC(=O)NC(C)(C)C |
| SMILES | O=[C]([NH]C(C)(C)C)NC(=O)[C@@H]([NH]1CC[C@H](CC1)C(=O)N[C]1[CH][C]([CH][CH][C]1O)Cl)C |
| Gibbs energy | -1750.951532 |
| Thermal correction to Energy | 0.566653 |
| Thermal correction to Enthalpy | 0.567597 |
| Thermal correction to Gibbs energy | 0.474749 |
