| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)c2csc3c2c(=O)[nH]c(n3)C[NH+](CCOC)C[C@H](COC(C)C)O)C |
| Molar mass | 460.227 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78731 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.604401 |
| InChI | InChI=1/C24H34N3O4S/c1-15(2)31-13-18(28)11-27(8-9-30-5)12-21-25-23(29)22-20(14-32-24(22)26-21)19-10-16(3)6-7-17(19)4/h6-7,10,14-15,18,27-28H,8-9,11-13H2,1-5H3,(H,25,26,29)/t18-/m1/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1788.143872 |
| Input SMILES | COCC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1cc(C)ccc1C)C[C@H](COC(C)C)O |
| Number of orbitals | 552 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C24H34N3O4S/c1-15(2)31-13-18(28)11-27(8-9-30-5)12-21-25-23(29)22-20(14-32-24(22)26-21)19-10-16(3)6-7-17(19)4/h6-7,10,14-15,18,27-28H,8-9,11-13H2,1-5H3,(H,25,26,29)/t18-/m1/s1 |
| Total Energy | -1788.111702 |
| Entropy | 3.462284D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1788.110758 |
| Standard InChI Key | InChIKey=YZYHEUHFFNKUHN-GOSISDBHSA-N |
| Final Isomeric SMILES | COCC[NH](C[C@@H](O)COC(C)C)CC1=N[C]2SC=C([C]3[CH][C](C)[CH][CH][C]3C)[C]2C(=O)N1 |
| SMILES | COCC[NH](CC1=N[C]2[C]([C](=CS2)[C]2[CH][C]([CH][CH][C]2C)C)C(=O)N1)C[C@H](COC(C)C)O |
| Gibbs energy | -1788.213986 |
| Thermal correction to Energy | 0.636571 |
| Thermal correction to Enthalpy | 0.637515 |
| Thermal correction to Gibbs energy | 0.534287 |
