| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2C(=CSC2=N1)/C=C(/NC3CC3)\[O-])c4cc(ccc4OC)OC)C(=O)OCC=C |
| Molar mass | 468.15932 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.08716 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.50278 |
| InChI | InChI=1/C24H26N3O5S/c1-5-10-32-23(29)21-14(2)25-24-27(16(13-33-24)11-20(28)26-15-6-7-15)22(21)18-12-17(30-3)8-9-19(18)31-4/h5,8-9,11-13,15,22,26H,1,6-7,10H2,2-4H3/t22-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1858.561109 |
| Input SMILES | C=CCOC(=O)C1=C(C)N=C2N([C@H]1c1cc(OC)ccc1OC)C(=CS2)/C=C(/NC1CC1)\[O-] |
| Number of orbitals | 551 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H26N3O5S/c1-5-10-32-23(29)21-14(2)25-24-27(16(13-33-24)11-20(28)26-15-6-7-15)22(21)18-12-17(30-3)8-9-19(18)31-4/h5,8-9,11-13,15,22,26H,1,6-7,10H2,2-4H3/t22-/m0/s1 |
| Total Energy | -1858.529982 |
| Entropy | 3.317659D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1858.529038 |
| Standard InChI Key | InChIKey=XUJYWKIJRYMMEN-QFIPXVFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)[C@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NC4CC4)N23)C(=O)OCC=C |
| SMILES | C=CCO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][C]([CH][CH][C]1OC)OC)[C](=CS2)[CH][C]([O])NC1CC1)C)=O |
| Gibbs energy | -1858.627954 |
| Thermal correction to Energy | 0.533908 |
| Thermal correction to Enthalpy | 0.534852 |
| Thermal correction to Gibbs energy | 0.435936 |
