| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1ccc(cc1)S(=O)(=O)C)NC(=O)CN(c2ccc(c(c2)C)C)S(=O)(=O)c3ccc(cc3)C |
| Molar mass | 528.17527 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.41291 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.59272 |
| InChI | InChI=1/C27H32N2O5S2/c1-6-26(22-10-15-24(16-11-22)35(5,31)32)28-27(30)18-29(23-12-9-20(3)21(4)17-23)36(33,34)25-13-7-19(2)8-14-25/h7-17,26H,6,18H2,1-5H3,(H,28,30)/t26-/m0/s1/f/h28H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2318.610194 |
| Input SMILES | CC[C@@H](c1ccc(cc1)S(=O)(=O)C)NC(=O)CN(S(=O)(=O)c1ccc(cc1)C)c1ccc(c(c1)C)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H32N2O5S2/c1-6-26(22-10-15-24(16-11-22)35(5,31)32)28-27(30)18-29(23-12-9-20(3)21(4)17-23)36(33,34)25-13-7-19(2)8-14-25/h7-17,26H,6,18H2,1-5H3,(H,28,30)/t26-/m0/s1 |
| Total Energy | -2318.575617 |
| Entropy | 3.667181D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2318.574673 |
| Standard InChI Key | InChIKey=PQWZDONRLVLPRJ-SANMLTNESA-N |
| Final Isomeric SMILES | CC[C@H](NC(=O)CN([C]1[CH][CH][C](C)[C](C)[CH]1)[S]([O])(=O)[C]2[CH][CH][C](C)[CH][CH]2)[C]3[CH][CH][C]([CH][CH]3)[S](C)(=O)=O |
| SMILES | CC[C@@H]([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)C)NC(=O)CN([S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -2318.68401 |
| Thermal correction to Energy | 0.627297 |
| Thermal correction to Enthalpy | 0.628241 |
| Thermal correction to Gibbs energy | 0.518904 |
