| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOc1cccc(c1)[C@H]2c3ccc(cc3OC(=C2C#N)N)OC(=O)c4c(c5ccccc5s4)Cl |
| Molar mass | 514.07541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84146 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.438628 |
| InChI | InChI=1/C28H19ClN2O4S/c1-2-12-33-17-7-5-6-16(13-17)24-19-11-10-18(14-22(19)35-27(31)21(24)15-30)34-28(32)26-25(29)20-8-3-4-9-23(20)36-26/h2-11,13-14,24H,1,12,31H2/t24-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2336.253763 |
| Input SMILES | C=CCOc1cccc(c1)[C@@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1sc2c(c1Cl)cccc2)C#N |
| Number of orbitals | 586 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C28H19ClN2O4S/c1-2-12-33-17-7-5-6-16(13-17)24-19-11-10-18(14-22(19)35-27(31)21(24)15-30)34-28(32)26-25(29)20-8-3-4-9-23(20)36-26/h2-11,13-14,24H,1,12,31H2/t24-/m0/s1 |
| Total Energy | -2336.224294 |
| Entropy | 3.303304D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2336.223349 |
| Standard InChI Key | InChIKey=DDJQJSUBKOGFJO-DEOSSOPVSA-N |
| Final Isomeric SMILES | NC1=C(C#N)[C@@H]([C]2[CH][CH][CH][C]([CH]2)OCC=C)[C]3[CH][CH][C]([CH][C]3O1)OC(=O)C4=C(Cl)[C]5[CH][CH][CH][CH][C]5S4 |
| SMILES | C=CCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]1C(=C(N)O[C]2[C]1[CH][CH][C]([CH]2)OC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl)C#N |
| Gibbs energy | -2336.321837 |
| Thermal correction to Energy | 0.468097 |
| Thermal correction to Enthalpy | 0.469042 |
| Thermal correction to Gibbs energy | 0.370554 |
