| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)C[NH+]1CC[C@]2(CCCC[C@@H]2[C@@H]1c3ccc(c(c3)OC)O)O |
| Molar mass | 391.25968 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.85101 |
| Number of basis functions | 490 |
| Zero Point Vibrational Energy | 0.60189 |
| InChI | InChI=1/C22H35N2O4/c1-3-4-12-23-20(26)15-24-13-11-22(27)10-6-5-7-17(22)21(24)16-8-9-18(25)19(14-16)28-2/h8-9,14,17,21,24-25,27H,3-7,10-13,15H2,1-2H3,(H,23,26)/t17-,21+,22+/m1/s1/f/h23H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1261.048325 |
| Input SMILES | CCCCNC(=O)C[NH+]1CC[C@@]2([C@@H]([C@@H]1c1ccc(c(c1)OC)O)CCCC2)O |
| Number of orbitals | 490 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C22H35N2O4/c1-3-4-12-23-20(26)15-24-13-11-22(27)10-6-5-7-17(22)21(24)16-8-9-18(25)19(14-16)28-2/h8-9,14,17,21,24-25,27H,3-7,10-13,15H2,1-2H3,(H,23,26)/t17-,21+,22+/m1/s1 |
| Total Energy | -1261.021657 |
| Entropy | 2.918397D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1261.020712 |
| Standard InChI Key | InChIKey=XGPHTVKDDWNOHT-WTNAPCKOSA-N |
| Final Isomeric SMILES | CCCCNC(=O)C[NH]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1[C]3[CH][CH][C](O)[C]([CH]3)OC |
| SMILES | CCCC[NH][C](=O)C[NH]1CC[C@@]2([C@@H]([C@@H]1[C]1[CH][CH][C]([C]([CH]1)OC)O)CCCC2)O |
| Gibbs energy | -1261.107724 |
| Thermal correction to Energy | 0.628558 |
| Thermal correction to Enthalpy | 0.629503 |
| Thermal correction to Gibbs energy | 0.542491 |
