| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc3c(c2)C[C@H](O3)C)c4ccc(cc4)N(C)C |
| Molar mass | 433.21273 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10623 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.542144 |
| InChI | InChI=1/C26H29N2O4/c1-5-6-13-28-23(17-7-10-20(11-8-17)27(3)4)22(25(30)26(28)31)24(29)18-9-12-21-19(15-18)14-16(2)32-21/h7-12,15-16,23H,5-6,13-14H2,1-4H3/t16-,23+/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1409.29645 |
| Input SMILES | CCCCN1C(=O)C(=C([C@@H]1c1ccc(cc1)N(C)C)C(=O)c1ccc2c(c1)C[C@H](O2)C)[O-] |
| Number of orbitals | 538 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C26H29N2O4/c1-5-6-13-28-23(17-7-10-20(11-8-17)27(3)4)22(25(30)26(28)31)24(29)18-9-12-21-19(15-18)14-16(2)32-21/h7-12,15-16,23H,5-6,13-14H2,1-4H3/t16-,23+/m1/s1 |
| Total Energy | -1409.267577 |
| Entropy | 3.142948D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1409.266633 |
| Standard InChI Key | InChIKey=KTNCVTQBTHIVEB-MWTRTKDXSA-N |
| Final Isomeric SMILES | CCCCN1[C@@H]([C]2[CH][CH][C]([CH][CH]2)N(C)C)[C](C(=O)[C]3[CH][CH][C]4O[C@H](C)C[C]4[CH]3)C(=O)C1=O |
| SMILES | CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]3[C]([CH]2)C[C@H](O3)C)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)N(C)C)=O |
| Gibbs energy | -1409.36034 |
| Thermal correction to Energy | 0.571016 |
| Thermal correction to Enthalpy | 0.57196 |
| Thermal correction to Gibbs energy | 0.478253 |
