| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N(CC(=O)N/N=C(\C)/c2ccc(cc2)F)c3ccc(cc3)OC |
| Molar mass | 514.13223 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.49615 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.485314 |
| InChI | InChI=1/C24H23FN4O6S/c1-16-4-13-22(14-23(16)29(31)32)36(33,34)28(20-9-11-21(35-3)12-10-20)15-24(30)27-26-17(2)18-5-7-19(25)8-6-18/h4-14H,15H2,1-3H3,(H,27,30)/b26-17+/f/h27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2085.426755 |
| Input SMILES | COc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C)CC(=O)N/N=C(/c1ccc(cc1)F)\C |
| Number of orbitals | 590 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C24H23FN4O6S/c1-16-4-13-22(14-23(16)29(31)32)36(33,34)28(20-9-11-21(35-3)12-10-20)15-24(30)27-26-17(2)18-5-7-19(25)8-6-18/h4-14H,15H2,1-3H3,(H,27,30)/b26-17+ |
| Total Energy | -2085.395188 |
| Entropy | 3.440315D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2085.394244 |
| Standard InChI Key | InChIKey=FFQCLMFLAQFPIB-YZSQISJMSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N(CC(=O)N\N=C(C)\[C]2[CH][CH][C](F)[CH][CH]2)[S]([O])(=O)[C]3[CH][CH][C](C)[C]([CH]3)N([O])[O] |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N([S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])C)CC(=O)N/N=C(/[C]1[CH][CH][C]([CH][CH]1)F)\C |
| Gibbs energy | -2085.496817 |
| Thermal correction to Energy | 0.516881 |
| Thermal correction to Enthalpy | 0.517825 |
| Thermal correction to Gibbs energy | 0.415252 |
