| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2ccc(cc2)S(=O)(=O)N)C)C(=O)COC(=O)c3ccc(c(c3)OC)OC |
| Molar mass | 472.13042 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32419 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.479696 |
| InChI | InChI=1/C23H24N2O7S/c1-14-11-19(15(2)25(14)17-6-8-18(9-7-17)33(24,28)29)20(26)13-32-23(27)16-5-10-21(30-3)22(12-16)31-4/h5-12H,13H2,1-4H3,(H2,24,28,29)/f/h24H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1914.831365 |
| Input SMILES | COc1ccc(cc1OC)C(=O)OCC(=O)c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H24N2O7S/c1-14-11-19(15(2)25(14)17-6-8-18(9-7-17)33(24,28)29)20(26)13-32-23(27)16-5-10-21(30-3)22(12-16)31-4/h5-12H,13H2,1-4H3,(H2,24,28,29) |
| Total Energy | -1914.800379 |
| Entropy | 3.380916D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1914.799435 |
| Standard InChI Key | InChIKey=VJWDQHKWWQUKIU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)C(=O)OCC(=O)[C]2C=C(C)N([C]2C)[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)C(=O)OCC(=O)[C]1[CH]=C(N([C]1C)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)C |
| Gibbs energy | -1914.900237 |
| Thermal correction to Energy | 0.510681 |
| Thermal correction to Enthalpy | 0.511626 |
| Thermal correction to Gibbs energy | 0.410824 |
