| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCCN1[C@H](C2=C(N=N[C@H]2C1=O)c3ccccc3O)c4ccc(c(c4)OC)OC |
| Molar mass | 437.19507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10813 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.51953 |
| InChI | InChI=1/C24H27N3O5/c1-4-32-13-7-12-27-23(15-10-11-18(30-2)19(14-15)31-3)20-21(25-26-22(20)24(27)29)16-8-5-6-9-17(16)28/h5-6,8-11,14,22-23,28H,4,7,12-13H2,1-3H3/t22-,23+/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1461.593468 |
| Input SMILES | CCOCCCN1C(=O)[C@H]2C(=C(N=N2)c2ccccc2O)[C@@H]1c1ccc(c(c1)OC)OC |
| Number of orbitals | 534 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H27N3O5/c1-4-32-13-7-12-27-23(15-10-11-18(30-2)19(14-15)31-3)20-21(25-26-22(20)24(27)29)16-8-5-6-9-17(16)28/h5-6,8-11,14,22-23,28H,4,7,12-13H2,1-3H3/t22-,23+/m1/s1 |
| Total Energy | -1461.564672 |
| Entropy | 3.159249D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1461.563727 |
| Standard InChI Key | InChIKey=BHCBTQQLGFNBHC-PKTZIBPZSA-N |
| Final Isomeric SMILES | CCOCCCN1[C@@H]([C]2[CH][CH][C](OC)[C]([CH]2)OC)C3=C(N=N[C@H]3C1=O)[C]4[CH][CH][CH][CH][C]4O |
| SMILES | CCOCCCN1C(=O)[C@H]2C(=C(N=N2)[C]2[CH][CH][CH][CH][C]2O)[C@@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -1461.65792 |
| Thermal correction to Energy | 0.548327 |
| Thermal correction to Enthalpy | 0.549271 |
| Thermal correction to Gibbs energy | 0.455078 |
