| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1)S(=O)(=O)n2c(=O)cc(n(c2=O)Cc3ccc(cc3)OCC)[O-] |
| Molar mass | 459.1226 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28827 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.461889 |
| InChI | InChI=1/C22H23N2O7S/c1-3-13-31-18-9-11-19(12-10-18)32(28,29)24-21(26)14-20(25)23(22(24)27)15-16-5-7-17(8-6-16)30-4-2/h5-12,14H,3-4,13,15H2,1-2H3 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1876.483459 |
| Input SMILES | CCCOc1ccc(cc1)S(=O)(=O)n1c(=O)cc(n(c1=O)Cc1ccc(cc1)OCC)[O-] |
| Number of orbitals | 530 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C22H23N2O7S/c1-3-13-31-18-9-11-19(12-10-18)32(28,29)24-21(26)14-20(25)23(22(24)27)15-16-5-7-17(8-6-16)30-4-2/h5-12,14H,3-4,13,15H2,1-2H3 |
| Total Energy | -1876.455187 |
| Entropy | 3.130002D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1876.454243 |
| Standard InChI Key | InChIKey=PVYTZHCBNIDVGN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2C(=O)[CH][C]([O])N(C[C]3[CH][CH][C]([CH][CH]3)OCC)C2=O |
| SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1[C](=O)[CH][C]([O])N(C1=O)C[C]1[CH][CH][C]([CH][CH]1)OCC |
| Gibbs energy | -1876.547564 |
| Thermal correction to Energy | 0.49016 |
| Thermal correction to Enthalpy | 0.491105 |
| Thermal correction to Gibbs energy | 0.397783 |
