| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(n(n1)c2nc3c(cnn3c4ccc(cc4)F)c(n2)[O-])NC(=O)c5cc(ccc5Cl)[N+](=O)[O-] |
| Molar mass | 507.07323 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.33288 |
| Number of basis functions | 570 |
| Zero Point Vibrational Energy | 0.366886 |
| InChI | InChI=1/C22H13ClFN8O4/c1-11-8-18(26-20(33)15-9-14(32(35)36)6-7-17(15)23)31(29-11)22-27-19-16(21(34)28-22)10-25-30(19)13-4-2-12(24)3-5-13/h2-10H,1H3,(H,26,33)/f/h26H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2134.212082 |
| Input SMILES | Fc1ccc(cc1)n1ncc2c1nc(nc2[O-])n1nc(cc1NC(=O)c1cc(ccc1Cl)[N+](=O)[O-])C |
| Number of orbitals | 570 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C22H13ClFN8O4/c1-11-8-18(26-20(33)15-9-14(32(35)36)6-7-17(15)23)31(29-11)22-27-19-16(21(34)28-22)10-25-30(19)13-4-2-12(24)3-5-13/h2-10H,1H3,(H,26,33) |
| Total Energy | -2134.184763 |
| Entropy | 3.071675D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2134.183818 |
| Standard InChI Key | InChIKey=LUTYIKMHBYARJN-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[N][C]3[C]([CH][N]N3[C]4[CH][CH][C](F)[CH][CH]4)C(=O)[N]2)C(=C1)NC(=O)[C]5[CH][C]([CH][CH][C]5Cl)N([O])[O] |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[N@@]1[N][CH][C]2[C]1[N][C]([N]C2=O)[N]1[N][C]([CH]=C1NC(=O)[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O])C |
| Gibbs energy | -2134.2754 |
| Thermal correction to Energy | 0.394205 |
| Thermal correction to Enthalpy | 0.395149 |
| Thermal correction to Gibbs energy | 0.303567 |
