| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOC(=O)C1=C(OC2=C([C@]13c4ccccc4NC3=O)C(=O)CCC2)N |
| Molar mass | 382.15287 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58814 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.435642 |
| InChI | InChI=1/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m1/s1/f/h23H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1290.866471 |
| Input SMILES | CCCCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)CCC2 |
| Number of orbitals | 464 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m1/s1 |
| Total Energy | -1290.842649 |
| Entropy | 2.663424D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1290.841705 |
| Standard InChI Key | InChIKey=ACHYNZGQYRJFBC-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]13[C]4[CH][CH][CH][CH][C]4NC3=O |
| SMILES | CCCCOC(=O)C1=C(N)OC2=C([C@]31C(=O)N[C]1[C]3[CH][CH][CH][CH]1)C(=O)CCC2 |
| Gibbs energy | -1290.921115 |
| Thermal correction to Energy | 0.459464 |
| Thermal correction to Enthalpy | 0.460408 |
| Thermal correction to Gibbs energy | 0.380997 |
