| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1/C=N/NC(=O)C(=O)NC2CCCCC2)Cl)Cl |
| Molar mass | 341.06978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70351 |
| Number of basis functions | 372 |
| Zero Point Vibrational Energy | 0.332353 |
| InChI | InChI=1/C15H17Cl2N3O2/c16-12-7-6-10(8-13(12)17)9-18-20-15(22)14(21)19-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,21)(H,20,22)/b18-9+/f/h19-20H |
| Number of occupied orbitals | 89 |
| Energy at 0K | -1809.636192 |
| Input SMILES | O=C(C(=O)N/N=C/c1ccc(c(c1)Cl)Cl)NC1CCCCC1 |
| Number of orbitals | 372 |
| Number of virtual orbitals | 283 |
| Standard InChI | InChI=1S/C15H17Cl2N3O2/c16-12-7-6-10(8-13(12)17)9-18-20-15(22)14(21)19-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,21)(H,20,22)/b18-9+ |
| Total Energy | -1809.616515 |
| Entropy | 2.468992D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1809.615571 |
| Standard InChI Key | InChIKey=YSQQHXMYOJFQQC-GIJQJNRQSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][C]1Cl)/C=N/NC(=O)C(=O)NC2CCCCC2 |
| SMILES | O=[C]([NH]C1CCCCC1)C(=O)N/N=C/[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -1809.689184 |
| Thermal correction to Energy | 0.35203 |
| Thermal correction to Enthalpy | 0.352974 |
| Thermal correction to Gibbs energy | 0.279361 |
