| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)oc-3c/c(=[NH+]\C4CCCCC4)/c5c(c3n2)c(c6ccccc6c5O)O |
| Molar mass | 425.18652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.58674 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.504114 |
| InChI | InChI=1/C27H25N2O3/c1-15-11-12-19-21(13-15)32-22-14-20(28-16-7-3-2-4-8-16)23-24(25(22)29-19)27(31)18-10-6-5-9-17(18)26(23)30/h5-6,9-14,16,28,30-31H,2-4,7-8H2,1H3 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1369.834429 |
| Input SMILES | Cc1ccc2c(c1)oc1-c(n2)c2c(/c(=[NH+]/C3CCCCC3)/c1)c(O)c1c(c2O)cccc1 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C27H25N2O3/c1-15-11-12-19-21(13-15)32-22-14-20(28-16-7-3-2-4-8-16)23-24(25(22)29-19)27(31)18-10-6-5-9-17(18)26(23)30/h5-6,9-14,16,28,30-31H,2-4,7-8H2,1H3 |
| Total Energy | -1369.810058 |
| Entropy | 2.703538D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1369.809114 |
| Standard InChI Key | InChIKey=AMUNOAUTQNRAOR-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2[N][C]3[C]4[C](O)[C]5[CH][CH][CH][CH][C]5[C](O)[C]4[C](NC6CCCCC6)C=C3O[C]2[CH]1 |
| SMILES | C[C]1[CH][CH][C]2[C]([CH]1)OC1=[CH][C]([NH]C3CCCCC3)[C]3[C]([C]([C]4[C]([C]3O)[CH][CH][CH][CH]4)O)[C]1[N]2 |
| Gibbs energy | -1369.88972 |
| Thermal correction to Energy | 0.528485 |
| Thermal correction to Enthalpy | 0.529429 |
| Thermal correction to Gibbs energy | 0.448823 |
