| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccc(cc2)F)C)/C=C/C(=O)O[C@@H](C)C(=O)Nc3ccccc3[N+](=O)[O-] |
| Molar mass | 452.1496 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78241 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.447986 |
| InChI | InChI=1/C23H21FN4O5/c1-14-19(15(2)27(26-14)18-10-8-17(24)9-11-18)12-13-22(29)33-16(3)23(30)25-20-6-4-5-7-21(20)28(31)32/h4-13,16H,1-3H3,(H,25,30)/b13-12+/t16-/m0/s1/f/h25H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1574.189292 |
| Input SMILES | O=C(O[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])C)/C=C/c1c(C)nn(c1C)c1ccc(cc1)F |
| Number of orbitals | 537 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H21FN4O5/c1-14-19(15(2)27(26-14)18-10-8-17(24)9-11-18)12-13-22(29)33-16(3)23(30)25-20-6-4-5-7-21(20)28(31)32/h4-13,16H,1-3H3,(H,25,30)/b13-12+/t16-/m0/s1 |
| Total Energy | -1574.160699 |
| Entropy | 3.233842D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1574.159755 |
| Standard InChI Key | InChIKey=AGXSWCITGKHMRZ-DBTPVHCXSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C](C)[C]1/C=C/C(=O)O[C@@H](C)C(=O)N[C]2[CH][CH][CH][CH][C]2N([O])[O])[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | O=C(O[C@H](C(=O)N[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C)/C=C/[C]1[C]([N][N@]([C]1C)[C]1[CH][CH][C]([CH][CH]1)F)C |
| Gibbs energy | -1574.256172 |
| Thermal correction to Energy | 0.476579 |
| Thermal correction to Enthalpy | 0.477524 |
| Thermal correction to Gibbs energy | 0.381107 |
