| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C2=CCN(CC2)C(=O)N)OS(=O)(=O)c3ccc(cc3)C(=O)[O-] |
| Molar mass | 401.08073 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.76583 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.367892 |
| InChI | InChI=1/C19H17N2O6S/c20-19(24)21-11-9-14(10-12-21)13-1-5-16(6-2-13)27-28(25,26)17-7-3-15(4-8-17)18(22)23/h1-9H,10-12H2,(H2,20,24)/f/h20H2 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1684.613695 |
| Input SMILES | NC(=O)N1CCC(=CC1)c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C(=O)[O-] |
| Number of orbitals | 458 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C19H17N2O6S/c20-19(24)21-11-9-14(10-12-21)13-1-5-16(6-2-13)27-28(25,26)17-7-3-15(4-8-17)18(22)23/h1-9H,10-12H2,(H2,20,24) |
| Total Energy | -1684.590652 |
| Entropy | 2.724535D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1684.589708 |
| Standard InChI Key | InChIKey=ZKYSWKYQVKRLIL-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)N1CCC(=CC1)[C]2[CH][CH][C]([CH][CH]2)O[S](=O)(=O)[C]3[CH][CH][C]([CH][CH]3)[C](=O)=O |
| SMILES | NC(=O)N1CCC(=CC1)[C]1[CH][CH][C]([CH][CH]1)OS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O |
| Gibbs energy | -1684.67094 |
| Thermal correction to Energy | 0.390935 |
| Thermal correction to Enthalpy | 0.391879 |
| Thermal correction to Gibbs energy | 0.310647 |
