| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2c(c(n1)C(=O)N3CCCCC3)C[C@@H](CC2)NCc4cc(c(c(c4)OC)OC)OC |
| Molar mass | 442.25801 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.0823 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.609795 |
| InChI | InChI=1/C24H34N4O4/c1-27-19-9-8-17(14-18(19)22(26-27)24(29)28-10-6-5-7-11-28)25-15-16-12-20(30-2)23(32-4)21(13-16)31-3/h12-13,17,25H,5-11,14-15H2,1-4H3/t17-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1445.21954 |
| Input SMILES | COc1cc(CN[C@@H]2CCc3c(C2)c(nn3C)C(=O)N2CCCCC2)cc(c1OC)OC |
| Number of orbitals | 548 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C24H34N4O4/c1-27-19-9-8-17(14-18(19)22(26-27)24(29)28-10-6-5-7-11-28)25-15-16-12-20(30-2)23(32-4)21(13-16)31-3/h12-13,17,25H,5-11,14-15H2,1-4H3/t17-/m1/s1 |
| Total Energy | -1445.189179 |
| Entropy | 3.314707D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1445.188234 |
| Standard InChI Key | InChIKey=AHOBAELGLFJYKA-QGZVFWFLSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)CN[C@@H]2CC[C]3[C](C2)[C]([N]N3C)C(=O)N4CCCCC4 |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC)OC)CN[C@@H]1CC[C]2[C]([C]([N][N]2C)C(=O)N2CCCCC2)C1 |
| Gibbs energy | -1445.287062 |
| Thermal correction to Energy | 0.640157 |
| Thermal correction to Enthalpy | 0.641101 |
| Thermal correction to Gibbs energy | 0.542273 |
