| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccn2c1nc(c(c2=O)/C=C(\C#N)/C(=O)Nc3ccc(c(c3)C)C)Oc4ccc(c(c4)C)Cl |
| Molar mass | 500.16152 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.87084 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.513008 |
| InChI | InChI=1/C28H25ClN4O3/c1-16-7-8-21(12-18(16)3)31-26(34)20(15-30)14-23-27(36-22-9-10-24(29)19(4)13-22)32-25-17(2)6-5-11-33(25)28(23)35/h5-14,33H,1-4H3,(H,31,34)(H,32,35)/b20-14+/f/h31-32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1976.107922 |
| Input SMILES | N#C/C(=C\c1c(Oc2ccc(c(c2)C)Cl)nc2n(c1=O)cccc2C)/C(=O)Nc1ccc(c(c1)C)C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C28H25ClN4O3/c1-16-7-8-21(12-18(16)3)31-26(34)20(15-30)14-23-27(36-22-9-10-24(29)19(4)13-22)32-25-17(2)6-5-11-33(25)28(23)35/h5-14,33H,1-4H3,(H,31,34)(H,32,35)/b20-14+ |
| Total Energy | -1976.076031 |
| Entropy | 3.387422D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1976.075087 |
| Standard InChI Key | InChIKey=ZWQATRAFDFCKFN-XSFVSMFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)NC(=O)C(=C/[C]2[C](N[C]3[NH](C=CC=C3C)C2=O)O[C]4[CH][CH][C](Cl)[C](C)[CH]4)/C#N |
| SMILES | N#C/C(=C\[C]1[C]([NH][C]2[C](=[CH][CH]=C[NH]2[C]1=O)C)O[C]1[CH][CH][C]([C]([CH]1)C)Cl)/C(=O)N[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1976.176083 |
| Thermal correction to Energy | 0.544899 |
| Thermal correction to Enthalpy | 0.545843 |
| Thermal correction to Gibbs energy | 0.444847 |
