| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(n1c2ccc(cc2)/N=C/c3cc(n(c3C)c4ccc(c(c4)Cl)C(=O)[O-])C)C |
| Molar mass | 444.14788 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20555 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.463247 |
| InChI | InChI=1/C26H23ClN3O2/c1-16-5-6-17(2)29(16)22-9-7-21(8-10-22)28-15-20-13-18(3)30(19(20)4)23-11-12-24(26(31)32)25(27)14-23/h5-15H,1-4H3 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1770.088024 |
| Input SMILES | [O-]C(=O)c1ccc(cc1Cl)n1c(C)cc(c1C)/C=N/c1ccc(cc1)n1c(C)ccc1C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C26H23ClN3O2/c1-16-5-6-17(2)29(16)22-9-7-21(8-10-22)28-15-20-13-18(3)30(19(20)4)23-11-12-24(26(31)32)25(27)14-23/h5-15H,1-4H3 |
| Total Energy | -1770.05968 |
| Entropy | 3.134295D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1770.058736 |
| Standard InChI Key | InChIKey=UTZYNXJOJOKESM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C](C=N[C]2[CH][CH][C]([CH][CH]2)n3c(C)ccc3C)C=C(C)N1[C]4[CH][CH][C]([C](Cl)[CH]4)C([O])=O |
| SMILES | CC1=[CH][CH]=C(N1[C]1[CH][CH][C]([CH][CH]1)/N=C/[C]1[CH]=C([N]([C]1C)[C]1[CH][CH][C]([C]([CH]1)Cl)[C]([O])=O)C)C |
| Gibbs energy | -1770.152185 |
| Thermal correction to Energy | 0.491591 |
| Thermal correction to Enthalpy | 0.492536 |
| Thermal correction to Gibbs energy | 0.399087 |
