| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(cc1F)Cl)Sc2c3c(nc(n2)C4CC4)n(c(nc3=O)[O-])C5CC5 |
| Molar mass | 474.08029 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50024 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.3983 |
| InChI | InChI=1/C21H18ClFN5O3S/c1-9(18(29)24-14-7-4-11(22)8-13(14)23)32-20-15-17(25-16(26-20)10-2-3-10)28(12-5-6-12)21(31)27-19(15)30/h4,7-10,12H,2-3,5-6H2,1H3,(H,24,29)/t9-/m1/s1/f/h24H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2258.632795 |
| Input SMILES | O=C([C@H](Sc1nc(nc2c1c(=O)nc(n2C1CC1)[O-])C1CC1)C)Nc1ccc(cc1F)Cl |
| Number of orbitals | 524 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C21H18ClFN5O3S/c1-9(18(29)24-14-7-4-11(22)8-13(14)23)32-20-15-17(25-16(26-20)10-2-3-10)28(12-5-6-12)21(31)27-19(15)30/h4,7-10,12H,2-3,5-6H2,1H3,(H,24,29)/t9-/m1/s1 |
| Total Energy | -2258.605737 |
| Entropy | 3.023881D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2258.604793 |
| Standard InChI Key | InChIKey=GGVWUJMMECCWST-SECBINFHSA-N |
| Final Isomeric SMILES | C[C@@H](S[C]1[N][C]([N][C]2[C]1C(=O)[N]C(=O)N2C3CC3)C4CC4)C(=O)N[C]5[CH][CH][C](Cl)[CH][C]5F |
| SMILES | O=C([C@H](S[C]1[N][C]([N][C]2[C]1[C](=O)[N][C](=O)N2C1CC1)C1CC1)C)N[C]1[CH][CH][C]([CH][C]1F)Cl |
| Gibbs energy | -2258.69495 |
| Thermal correction to Energy | 0.425358 |
| Thermal correction to Enthalpy | 0.426302 |
| Thermal correction to Gibbs energy | 0.336146 |
