| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)c2cc([nH]n2)C(=O)NN=Cc3cccc(c3)O)OCc4ccc(cc4)Cl |
| Molar mass | 446.11457 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73317 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.41998 |
| InChI | InChI=1/C24H19ClN4O3/c25-18-10-8-16(9-11-18)15-32-23-7-2-1-6-20(23)21-13-22(28-27-21)24(31)29-26-14-17-4-3-5-19(30)12-17/h1-14,30H,15H2,(H,27,28)(H,29,31)/b26-14+/f/h28-29H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1821.28609 |
| Input SMILES | Clc1ccc(cc1)COc1ccccc1c1n[nH]c(c1)C(=O)NN=Cc1cccc(c1)O |
| Number of orbitals | 522 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C24H19ClN4O3/c25-18-10-8-16(9-11-18)15-32-23-7-2-1-6-20(23)21-13-22(28-27-21)24(31)29-26-14-17-4-3-5-19(30)12-17/h1-14,30H,15H2,(H,27,28)(H,29,31)/b26-14+ |
| Total Energy | -1821.259988 |
| Entropy | 3.022271D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1821.259044 |
| Standard InChI Key | InChIKey=IXRGESMPNIOQSF-VULFUBBASA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][C]([CH]1)/C=N/NC(=O)[C]2[CH][C]([N]N2)[C]3[CH][CH][CH][CH][C]3OC[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | O=C([C]1[CH][C]([N][NH]1)[C]1[CH][CH][CH][CH][C]1OC[C]1[CH][CH][C]([CH][CH]1)Cl)N/N=C/[C]1[CH][CH][CH][C]([CH]1)O |
| Gibbs energy | -1821.349153 |
| Thermal correction to Energy | 0.446082 |
| Thermal correction to Enthalpy | 0.447026 |
| Thermal correction to Gibbs energy | 0.356917 |
