| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(C(=O)N(C(=O)N1)NC(=O)Cn2ccc3c2cc(cc3)Cl)c4ccccc4 |
| Molar mass | 396.09892 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14569 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.372029 |
| InChI | InChI=1/C20H17ClN4O3/c1-20(14-5-3-2-4-6-14)18(27)25(19(28)22-20)23-17(26)12-24-10-9-13-7-8-15(21)11-16(13)24/h2-11H,12H2,1H3,(H,22,28)(H,23,26)/t20-/m1/s1/f/h22-23H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1668.794081 |
| Input SMILES | Clc1ccc2c(c1)n(cc2)CC(=O)NN1C(=O)N[C@](C1=O)(C)c1ccccc1 |
| Number of orbitals | 458 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C20H17ClN4O3/c1-20(14-5-3-2-4-6-14)18(27)25(19(28)22-20)23-17(26)12-24-10-9-13-7-8-15(21)11-16(13)24/h2-11H,12H2,1H3,(H,22,28)(H,23,26)/t20-/m1/s1 |
| Total Energy | -1668.771581 |
| Entropy | 2.708301D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1668.770637 |
| Standard InChI Key | InChIKey=CUBWGYCZEYMYCB-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C@@]1(NC(=O)N(NC(=O)CN2C=C[C]3[CH][CH][C](Cl)[CH][C]23)C1=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(CN1C=[CH][C]2[C]1[CH][C]([CH][CH]2)Cl)NN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1668.851385 |
| Thermal correction to Energy | 0.394528 |
| Thermal correction to Enthalpy | 0.395472 |
| Thermal correction to Gibbs energy | 0.314724 |
