| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)/C=N/[C@@H]2c3ccccc3O[C@@]4([C@@H]2CCCC4)/N=C/c5ccccc5O)O |
| Molar mass | 426.19434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63494 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.515104 |
| InChI | InChI=1/C27H26N2O3/c30-23-13-4-1-9-19(23)17-28-26-21-11-3-6-15-25(21)32-27(16-8-7-12-22(26)27)29-18-20-10-2-5-14-24(20)31/h1-6,9-11,13-15,17-18,22,26,30-31H,7-8,12,16H2/t22-,26-,27+/m1/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1370.562486 |
| Input SMILES | Oc1ccccc1/C=N/[C@@H]1c2ccccc2O[C@@]2([C@@H]1CCCC2)/N=C/c1ccccc1O |
| Number of orbitals | 532 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C27H26N2O3/c30-23-13-4-1-9-19(23)17-28-26-21-11-3-6-15-25(21)32-27(16-8-7-12-22(26)27)29-18-20-10-2-5-14-24(20)31/h1-6,9-11,13-15,17-18,22,26,30-31H,7-8,12,16H2/t22-,26-,27+/m1/s1 |
| Total Energy | -1370.538472 |
| Entropy | 2.696898D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1370.537528 |
| Standard InChI Key | InChIKey=PPJFANUQDXSZTQ-XCRWMPKNSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1C=N[C@@H]2[C]3[CH][CH][CH][CH][C]3O[C@]4(CCCC[C@H]24)N=C[C]5[CH][CH][CH][CH][C]5O |
| SMILES | O[C]1[CH][CH][CH][CH][C]1/C=N/[C@@H]1[C]2[CH][CH][CH][CH][C]2O[C@@]2([C@@H]1CCCC2)/N=C/[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -1370.617936 |
| Thermal correction to Energy | 0.539119 |
| Thermal correction to Enthalpy | 0.540063 |
| Thermal correction to Gibbs energy | 0.459655 |
