| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)[N-]c2c(c(c(s2)Cc3ccccc3)C)C(=O)OC |
| Molar mass | 414.08338 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92228 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.397331 |
| InChI | InChI=1/C21H20NO4S2/c1-14-9-11-17(12-10-14)28(24,25)22-20-19(21(23)26-3)15(2)18(27-20)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1955.377269 |
| Input SMILES | COC(=O)c1c(sc(c1C)Cc1ccccc1)[N-]S(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 468 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C21H20NO4S2/c1-14-9-11-17(12-10-14)28(24,25)22-20-19(21(23)26-3)15(2)18(27-20)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3 |
| Total Energy | -1955.351804 |
| Entropy | 2.986550D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1955.35086 |
| Standard InChI Key | InChIKey=MKXOWGAKXPMCSE-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C]([N][S]([O])(=O)[C]2[CH][CH][C](C)[CH][CH]2)SC(=C1C)C[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CO[C]([C]1[C]([N][S@]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)C)SC(=[C]1C)C[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1955.439904 |
| Thermal correction to Energy | 0.422796 |
| Thermal correction to Enthalpy | 0.42374 |
| Thermal correction to Gibbs energy | 0.334697 |
