| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)NC(=O)Cn2cc(c3c2cccc3)/C=C\4/C(=NC(=O)N(C4=O)c5cccc(c5)Cl)[O-] |
| Molar mass | 497.10166 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.085 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.43219 |
| InChI | InChI=1/C27H18ClN4O4/c28-18-7-6-10-20(14-18)32-26(35)22(25(34)30-27(32)36)13-17-15-31(23-12-5-4-11-21(17)23)16-24(33)29-19-8-2-1-3-9-19/h1-15H,16H2,(H,29,33)/b22-13-/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2009.336415 |
| Input SMILES | Clc1cccc(c1)N1C(=O)N=C(/C(=C/c2cn(c3c2cccc3)CC(=O)Nc2ccccc2)/C1=O)[O-] |
| Number of orbitals | 580 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C27H18ClN4O4/c28-18-7-6-10-20(14-18)32-26(35)22(25(34)30-27(32)36)13-17-15-31(23-12-5-4-11-21(17)23)16-24(33)29-19-8-2-1-3-9-19/h1-15H,16H2,(H,29,33)/b22-13- |
| Total Energy | -2009.308856 |
| Entropy | 3.170485D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2009.307912 |
| Standard InChI Key | InChIKey=VCIWZSNEOBHTDQ-XKZIYDEJSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)N2C(=O)[N]C(=O)/C(=C/C3=CN(CC(=O)N[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][C]35)C2=O |
| SMILES | O=C(CN1C=[C]([C]2[C]1[CH][CH][CH][CH]2)/C=C\1/[C](=O)[N][C](=O)N(C1=O)[C]1[CH][CH][CH][C]([CH]1)Cl)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2009.40244 |
| Thermal correction to Energy | 0.459749 |
| Thermal correction to Enthalpy | 0.460693 |
| Thermal correction to Gibbs energy | 0.366165 |
