| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)OC(=O)C2CCN(CC2)S(=O)(=O)c3ccccc3 |
| Molar mass | 479.11625 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72719 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.458478 |
| InChI | InChI=1/C21H22FN3O7S/c1-14(20(26)23-16-7-8-18(22)19(13-16)25(28)29)32-21(27)15-9-11-24(12-10-15)33(30,31)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,23,26)/t14-/m1/s1/f/h23H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1991.757476 |
| Input SMILES | O=C([C@H](OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1)C)Nc1ccc(c(c1)[N+](=O)[O-])F |
| Number of orbitals | 543 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C21H22FN3O7S/c1-14(20(26)23-16-7-8-18(22)19(13-16)25(28)29)32-21(27)15-9-11-24(12-10-15)33(30,31)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,23,26)/t14-/m1/s1 |
| Total Energy | -1991.729198 |
| Entropy | 3.218380D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1991.728254 |
| Standard InChI Key | InChIKey=KGMUDJRPZDOAEH-CQSZACIVSA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)C1CCN(CC1)[S](=O)(=O)[C]2[CH][CH][CH][CH][CH]2)C(=O)N[C]3[CH][CH][C](F)[C]([CH]3)N([O])[O] |
| SMILES | O=C([C@H](OC(=O)C1CCN(CC1)S(=O)(=O)[C]1[CH][CH][CH][CH][CH]1)C)N[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])F |
| Gibbs energy | -1991.82421 |
| Thermal correction to Energy | 0.486755 |
| Thermal correction to Enthalpy | 0.487699 |
| Thermal correction to Gibbs energy | 0.391744 |
