| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)c2nc(on2)c3ccc(nc3)N4CCCC[C@H]4CC(=O)N)F |
| Molar mass | 381.1601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74651 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.413417 |
| InChI | InChI=1/C20H20FN5O2/c21-16-7-2-1-6-15(16)19-24-20(28-25-19)13-8-9-18(23-12-13)26-10-4-3-5-14(26)11-17(22)27/h1-2,6-9,12,14H,3-5,10-11H2,(H2,22,27)/t14-/m0/s1/f/h22H2 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1289.997412 |
| Input SMILES | NC(=O)C[C@@H]1CCCCN1c1ccc(cn1)c1onc(n1)c1ccccc1F |
| Number of orbitals | 460 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C20H20FN5O2/c21-16-7-2-1-6-15(16)19-24-20(28-25-19)13-8-9-18(23-12-13)26-10-4-3-5-14(26)11-17(22)27/h1-2,6-9,12,14H,3-5,10-11H2,(H2,22,27)/t14-/m0/s1 |
| Total Energy | -1289.974996 |
| Entropy | 2.679759D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1289.974052 |
| Standard InChI Key | InChIKey=QMAWPFKJEKRSMC-AWEZNQCLSA-N |
| Final Isomeric SMILES | NC(=O)C[C@@H]1CCCCN1[C]2[CH][CH][C]([CH][N]2)[C]3[N][C]([N]O3)[C]4[CH][CH][CH][CH][C]4F |
| SMILES | NC(=O)C[C@@H]1CCCC[N@]1[C]1[CH][CH][C]([CH][N]1)[C]1[N][C]([N]O1)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1290.053949 |
| Thermal correction to Energy | 0.435833 |
| Thermal correction to Enthalpy | 0.436777 |
| Thermal correction to Gibbs energy | 0.35688 |
