| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CN(C[C@@H](O1)C)C(=O)C(=O)NC[C@@H](c2ccc(c(c2)OC)OC)S(=O)(=O)c3cccs3 |
| Molar mass | 496.1338 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54514 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.529019 |
| InChI | InChI=1/C22H28N2O7S2/c1-14-12-24(13-15(2)31-14)22(26)21(25)23-11-19(33(27,28)20-6-5-9-32-20)16-7-8-17(29-3)18(10-16)30-4/h5-10,14-15,19H,11-13H2,1-4H3,(H,23,25)/t14-,15-,19-/m0/s1/f/h23H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2276.731979 |
| Input SMILES | COc1cc(ccc1OC)[C@@H](S(=O)(=O)c1cccs1)CNC(=O)C(=O)N1C[C@H](C)O[C@H](C1)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C22H28N2O7S2/c1-14-12-24(13-15(2)31-14)22(26)21(25)23-11-19(33(27,28)20-6-5-9-32-20)16-7-8-17(29-3)18(10-16)30-4/h5-10,14-15,19H,11-13H2,1-4H3,(H,23,25)/t14-,15-,19-/m0/s1 |
| Total Energy | -2276.700811 |
| Entropy | 3.349489D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2276.699867 |
| Standard InChI Key | InChIKey=JBQVQJCFOAWICP-DOXZYTNZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@H](CNC(=O)C(=O)N2C[C@H](C)O[C@@H](C)C2)[S]([O])([O])c3sccc3 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C@@H]([S]([O])([O])C1=[CH][CH]=[CH]S1)C[NH][C](=O)[C]([N]1C[C@H](C)O[C@H](C1)C)=O |
| Gibbs energy | -2276.799732 |
| Thermal correction to Energy | 0.560187 |
| Thermal correction to Enthalpy | 0.561131 |
| Thermal correction to Gibbs energy | 0.461266 |
