| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(C)c2ccc(cc2)C(=O)Nc3cc(cc(c3)C(=O)[O-])C(=O)[O-] |
| Molar mass | 466.08347 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.62566 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.405238 |
| InChI | InChI=1/C23H18N2O7S/c1-14-3-9-20(10-4-14)33(31,32)25(2)19-7-5-15(6-8-19)21(26)24-18-12-16(22(27)28)11-17(13-18)23(29)30/h3-13H,1-2H3,(H,24,26)/f/h24H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1911.443534 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])C |
| Number of orbitals | 535 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H18N2O7S/c1-14-3-9-20(10-4-14)33(31,32)25(2)19-7-5-15(6-8-19)21(26)24-18-12-16(22(27)28)11-17(13-18)23(29)30/h3-13H,1-2H3,(H,24,26) |
| Total Energy | -1911.415391 |
| Entropy | 3.204729D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1911.414447 |
| Standard InChI Key | InChIKey=JHEWFZZCALBLFB-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N(C)[C]2[CH][CH][C]([CH][CH]2)C(=O)N[C]3[CH][C]([CH][C]([CH]3)C([O])=O)C([O])=O |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)N([C]1[CH][CH][C]([CH][CH]1)[C]([NH][C]1[CH][C]([CH][C]([CH]1)[C]([O])=O)[C]([O])=O)=O)C |
| Gibbs energy | -1911.509996 |
| Thermal correction to Energy | 0.433382 |
| Thermal correction to Enthalpy | 0.434326 |
| Thermal correction to Gibbs energy | 0.338776 |
