| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2cc(c(=O)[nH]c2cc1C)CNS(=O)(=O)c3ccc4c(c3)[nH]c(=O)[nH]4 |
| Molar mass | 398.10488 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41181 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.383364 |
| InChI | InChI=1/C19H18N4O4S/c1-10-5-12-7-13(18(24)21-16(12)6-11(10)2)9-20-28(26,27)14-3-4-15-17(8-14)23-19(25)22-15/h3-8H,9H2,1-2H3,(H,21,24)(H,20,26,27)(H2,22,23,25)/f/h20-23H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1644.36287 |
| Input SMILES | Cc1cc2[nH]c(=O)c(cc2cc1C)CNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C19H18N4O4S/c1-10-5-12-7-13(18(24)21-16(12)6-11(10)2)9-20-28(26,27)14-3-4-15-17(8-14)23-19(25)22-15/h3-8H,9H2,1-2H3,(H,21,24)(H,20,26,27)(H2,22,23,25) |
| Total Energy | -1644.339956 |
| Entropy | 2.656783D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1644.339012 |
| Standard InChI Key | InChIKey=ACOPZDXRTBESPT-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]2NC(=O)C(=C[C]2[CH][C]1C)CN[S]([O])(=O)[C]3[CH][CH][C]4NC(=O)N[C]4[CH]3 |
| SMILES | O=C1N[C]2[C]([CH][C]([CH][CH]2)[S@@]([O])(=O)NCC2=[CH][C]3[CH][C]([C]([CH][C]3NC2=O)C)C)N1 |
| Gibbs energy | -1644.418224 |
| Thermal correction to Energy | 0.406278 |
| Thermal correction to Enthalpy | 0.407222 |
| Thermal correction to Gibbs energy | 0.32801 |
