| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)N2C(=O)/C(=C\c3cn(c4c3cccc4)Cc5ccc(cc5Cl)Cl)/C(=O)N=C2[O-] |
| Molar mass | 516.08817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60908 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.452394 |
| InChI | InChI=1/C28H20Cl2N3O3/c1-2-17-7-11-21(12-8-17)33-27(35)23(26(34)31-28(33)36)13-19-16-32(25-6-4-3-5-22(19)25)15-18-9-10-20(29)14-24(18)30/h3-14,16H,2,15H2,1H3/b23-13- |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2378.49198 |
| Input SMILES | CCc1ccc(cc1)N1C(=NC(=O)/C(=C/c2cn(c3c2cccc3)Cc2ccc(cc2Cl)Cl)/C1=O)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C28H20Cl2N3O3/c1-2-17-7-11-21(12-8-17)33-27(35)23(26(34)31-28(33)36)13-19-16-32(25-6-4-3-5-22(19)25)15-18-9-10-20(29)14-24(18)30/h3-14,16H,2,15H2,1H3/b23-13- |
| Total Energy | -2378.463135 |
| Entropy | 3.262251D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2378.462191 |
| Standard InChI Key | InChIKey=SOUVOAZRZWIXBT-QRVIBDJDSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[N]C(=O)\C(=C\C3=CN(C[C]4[CH][CH][C](Cl)[CH][C]4Cl)[C]5[CH][CH][CH][CH][C]35)C2=O |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N1[C](=O)[N][C](=O)/C(=C/[C]2=CN([C]3[C]2[CH][CH][CH][CH]3)C[C]2[CH][CH][C]([CH][C]2Cl)Cl)/C1=O |
| Gibbs energy | -2378.559455 |
| Thermal correction to Energy | 0.481239 |
| Thermal correction to Enthalpy | 0.482183 |
| Thermal correction to Gibbs energy | 0.384919 |
