| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(on1)NC3=C([C@H]2c4ccc(cc4)SC)C(=O)C[C@H](C3)c5ccc(c(c5)OC)O |
| Molar mass | 448.14568 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98297 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.480341 |
| InChI | InChI=1/C25H24N2O4S/c1-13-22-23(14-4-7-17(32-3)8-5-14)24-18(26-25(22)31-27-13)10-16(11-20(24)29)15-6-9-19(28)21(12-15)30-2/h4-9,12,16,23,26,28H,10-11H2,1-3H3/t16-,23-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1766.008137 |
| Input SMILES | CSc1ccc(cc1)[C@@H]1C2=C(C[C@@H](CC2=O)c2ccc(c(c2)OC)O)Nc2c1c(C)no2 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C25H24N2O4S/c1-13-22-23(14-4-7-17(32-3)8-5-14)24-18(26-25(22)31-27-13)10-16(11-20(24)29)15-6-9-19(28)21(12-15)30-2/h4-9,12,16,23,26,28H,10-11H2,1-3H3/t16-,23-/m0/s1 |
| Total Energy | -1765.980533 |
| Entropy | 3.032098D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1765.979589 |
| Standard InChI Key | InChIKey=ITOCUDZKPBQEBU-HJPURHCSSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@@H]2CC(=O)C3=C(C2)N[C]4ON=C(C)[C]4[C@@H]3[C]5[CH][CH][C]([CH][CH]5)SC |
| SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]1C2=C(N[C]3[C]1[C](=NO3)C)C[C@@H](CC2=O)[C]1[CH][CH][C]([C]([CH]1)OC)O |
| Gibbs energy | -1766.069991 |
| Thermal correction to Energy | 0.507944 |
| Thermal correction to Enthalpy | 0.508888 |
| Thermal correction to Gibbs energy | 0.418487 |
