| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc(=O)oc2c1cc(c(c2)OCC(=O)NC3CC([NH2+]C(C3)(C)C)(C)C)Cl |
| Molar mass | 421.18941 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69453 |
| Number of basis functions | 499 |
| Zero Point Vibrational Energy | 0.538246 |
| InChI | InChI=1/C22H30ClN2O4/c1-6-13-7-20(27)29-17-9-18(16(23)8-15(13)17)28-12-19(26)24-14-10-21(2,3)25-22(4,5)11-14/h7-9,14H,6,10-12,25H2,1-5H3,(H,24,26)/f/h24H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1717.701796 |
| Input SMILES | CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC1CC(C)(C)[NH2+]C(C1)(C)C |
| Number of orbitals | 499 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C22H30ClN2O4/c1-6-13-7-20(27)29-17-9-18(16(23)8-15(13)17)28-12-19(26)24-14-10-21(2,3)25-22(4,5)11-14/h7-9,14H,6,10-12,25H2,1-5H3,(H,24,26) |
| Total Energy | -1717.674333 |
| Entropy | 2.976589D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1717.673389 |
| Standard InChI Key | InChIKey=LRAOMSRRPPIEHH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC1=CC(=O)O[C]2[CH][C](OCC(=O)NC3CC(C)(C)[NH2]C(C)(C)C3)[C](Cl)[CH][C]12 |
| SMILES | CCC1=CC(=O)O[C]2[C]1[CH][C]([C]([CH]2)OCC(=O)NC1CC(C)(C)[NH2]C(C1)(C)C)Cl |
| Gibbs energy | -1717.762136 |
| Thermal correction to Energy | 0.565709 |
| Thermal correction to Enthalpy | 0.566653 |
| Thermal correction to Gibbs energy | 0.477905 |
