| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NCc3ccco3)\[O-])c4cccc(c4OC)OC)C(=O)OC(C)C |
| Molar mass | 510.16988 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.47682 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.546233 |
| InChI | InChI=1/C26H28N3O6S/c1-15(2)35-25(31)22-16(3)28-26-29(23(22)19-9-6-10-20(32-4)24(19)33-5)17(14-36-26)12-21(30)27-13-18-8-7-11-34-18/h6-12,14-15,23,27H,13H2,1-5H3/t23-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2010.31876 |
| Input SMILES | COc1c(OC)cccc1[C@H]1N2C(=CSC2=NC(=C1C(=O)OC(C)C)C)/C=C(/NCc1ccco1)\[O-] |
| Number of orbitals | 600 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C26H28N3O6S/c1-15(2)35-25(31)22-16(3)28-26-29(23(22)19-9-6-10-20(32-4)24(19)33-5)17(14-36-26)12-21(30)27-13-18-8-7-11-34-18/h6-12,14-15,23,27H,13H2,1-5H3/t23-/m1/s1 |
| Total Energy | -2010.28543 |
| Entropy | 3.490223D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2010.284486 |
| Standard InChI Key | InChIKey=KEVFAJPQSVXBLV-HSZRJFAPSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([C]1OC)[C@@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NCc4occc4)N23)C(=O)OC(C)C |
| SMILES | CO[C]1[C]([CH][CH][CH][C]1[C@H]1[N]2[C](SC=[C]2[CH][C]([O])NCC2=[CH][CH]=CO2)[N][C]([C]1[C](=O)OC(C)C)C)OC |
| Gibbs energy | -2010.388547 |
| Thermal correction to Energy | 0.579563 |
| Thermal correction to Enthalpy | 0.580507 |
| Thermal correction to Gibbs energy | 0.476446 |
