| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(c(c1)OC)OC2CCCC2)NC(=O)NNC(=O)CCC(C)C |
| Molar mass | 391.24711 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.00094 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.568769 |
| InChI | InChI=1/C21H33N3O4/c1-14(2)9-12-20(25)23-24-21(26)22-15(3)16-10-11-18(19(13-16)27-4)28-17-7-5-6-8-17/h10-11,13-15,17H,5-9,12H2,1-4H3,(H,23,25)(H2,22,24,26)/t15-/m0/s1/f/h22-24H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1276.678179 |
| Input SMILES | COc1cc(ccc1OC1CCCC1)[C@@H](NC(=O)NNC(=O)CCC(C)C)C |
| Number of orbitals | 486 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C21H33N3O4/c1-14(2)9-12-20(25)23-24-21(26)22-15(3)16-10-11-18(19(13-16)27-4)28-17-7-5-6-8-17/h10-11,13-15,17H,5-9,12H2,1-4H3,(H,23,25)(H2,22,24,26)/t15-/m0/s1 |
| Total Energy | -1276.649569 |
| Entropy | 3.229213D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1276.648625 |
| Standard InChI Key | InChIKey=TWLJUBZSDAGHPW-HNNXBMFYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC2CCCC2)[C@H](C)NC(=O)NNC(=O)CCC(C)C |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC1CCCC1)[C@@H](NC(=O)NNC(=O)CCC(C)C)C |
| Gibbs energy | -1276.744904 |
| Thermal correction to Energy | 0.597378 |
| Thermal correction to Enthalpy | 0.598323 |
| Thermal correction to Gibbs energy | 0.502044 |
