| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl |
| Molar mass | 398.04919 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1601 |
| Number of basis functions | 443 |
| Zero Point Vibrational Energy | 0.33861 |
| InChI | InChI=1/C20H15ClN2O3S/c21-16-7-6-14(12-17(16)23(25)26)20(24)22-10-8-18-15(9-11-27-18)19(22)13-4-2-1-3-5-13/h1-7,9,11-12,19H,8,10H2/t19-/m1/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1956.109998 |
| Input SMILES | O=C(N1CCc2c([C@H]1c1ccccc1)ccs2)c1ccc(c(c1)[N+](=O)[O-])Cl |
| Number of orbitals | 443 |
| Number of virtual orbitals | 340 |
| Standard InChI | InChI=1S/C20H15ClN2O3S/c21-16-7-6-14(12-17(16)23(25)26)20(24)22-10-8-18-15(9-11-27-18)19(22)13-4-2-1-3-5-13/h1-7,9,11-12,19H,8,10H2/t19-/m1/s1 |
| Total Energy | -1956.089083 |
| Entropy | 2.519034D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1956.088139 |
| Standard InChI Key | InChIKey=RQQYRQINBJGDCR-LJQANCHMSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C]([CH][CH][C]1Cl)C(=O)N2CCc3sccc3[C@H]2[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(N1CCC2=[C]([CH]=CS2)[C@H]1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])Cl |
| Gibbs energy | -1956.163244 |
| Thermal correction to Energy | 0.359524 |
| Thermal correction to Enthalpy | 0.360468 |
| Thermal correction to Gibbs energy | 0.285363 |
