| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(Cc2ccco2)CC(=O)Nc3ccc(cc3)n4cnnn4 |
| Molar mass | 452.12668 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.63713 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.43071 |
| InChI | InChI=1/C21H20N6O4S/c1-16-4-10-20(11-5-16)32(29,30)26(13-19-3-2-12-31-19)14-21(28)23-17-6-8-18(9-7-17)27-15-22-24-25-27/h2-12,15H,13-14H2,1H3,(H,23,28)/f/h23H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1829.953464 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccco1)Nc1ccc(cc1)n1cnnn1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C21H20N6O4S/c1-16-4-10-20(11-5-16)32(29,30)26(13-19-3-2-12-31-19)14-21(28)23-17-6-8-18(9-7-17)27-15-22-24-25-27/h2-12,15H,13-14H2,1H3,(H,23,28) |
| Total Energy | -1829.926745 |
| Entropy | 3.165051D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1829.925801 |
| Standard InChI Key | InChIKey=BJWCMKUASPOXBV-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N(CC(=O)N[C]2[CH][CH][C]([CH][CH]2)N3[CH][N][N][N]3)Cc4occc4 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)[N@@]1[CH][N][N][N]1)CN([S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1830.020167 |
| Thermal correction to Energy | 0.457429 |
| Thermal correction to Enthalpy | 0.458374 |
| Thermal correction to Gibbs energy | 0.364008 |
