| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCc2c(c3cc(ccc3[nH]2)C(=O)OCc4cc(=O)n5ccsc5n4)C1 |
| Molar mass | 393.11471 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02242 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.398432 |
| InChI | InChI=1/C21H19N3O3S/c1-12-2-4-17-15(8-12)16-9-13(3-5-18(16)23-17)20(26)27-11-14-10-19(25)24-6-7-28-21(24)22-14/h3,5-7,9-10,12,23H,2,4,8,11H2,1H3/t12-/m1/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1591.398125 |
| Input SMILES | C[C@@H]1CCc2c(C1)c1cc(ccc1[nH]2)C(=O)OCc1cc(=O)n2c(n1)scc2 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C21H19N3O3S/c1-12-2-4-17-15(8-12)16-9-13(3-5-18(16)23-17)20(26)27-11-14-10-19(25)24-6-7-28-21(24)22-14/h3,5-7,9-10,12,23H,2,4,8,11H2,1H3/t12-/m1/s1 |
| Total Energy | -1591.376126 |
| Entropy | 2.605501D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1591.375182 |
| Standard InChI Key | InChIKey=FIQNONMLDPYNHF-GFCCVEGCSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC2=C(C1)[C]3[CH][C]([CH][CH][C]3N2)C(=O)OCC4=CC(=O)N5C=CS[C]5[N]4 |
| SMILES | C[C@@H]1CCC2=[C]([C]3[CH][C]([CH][CH][C]3N2)C(=O)OC[C]2=[CH][C](=O)N3[C]([N]2)SC=C3)C1 |
| Gibbs energy | -1591.452865 |
| Thermal correction to Energy | 0.420431 |
| Thermal correction to Enthalpy | 0.421375 |
| Thermal correction to Gibbs energy | 0.343692 |
