| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C(=O)Oc2ccc(cc2)/C=N/NC(=O)c3c(c4ccccc4s3)Cl |
| Molar mass | 460.06484 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20555 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.390557 |
| InChI | InChI=1/C25H17ClN2O3S/c26-23-20-8-4-5-9-21(20)32-24(23)25(30)28-27-16-18-10-13-19(14-11-18)31-22(29)15-12-17-6-2-1-3-7-17/h1-16H,(H,28,30)/b15-12+,27-16+/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -2146.677205 |
| Input SMILES | O=C(Oc1ccc(cc1)/C=N/NC(=O)c1sc2c(c1Cl)cccc2)/C=C/c1ccccc1 |
| Number of orbitals | 522 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C25H17ClN2O3S/c26-23-20-8-4-5-9-21(20)32-24(23)25(30)28-27-16-18-10-13-19(14-11-18)31-22(29)15-12-17-6-2-1-3-7-17/h1-16H,(H,28,30)/b15-12+,27-16+ |
| Total Energy | -2146.65106 |
| Entropy | 3.065906D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2146.650116 |
| Standard InChI Key | InChIKey=HELMZHBEKBFQGC-LKXDQBMJSA-N |
| Final Isomeric SMILES | ClC1=C(S[C]2[CH][CH][CH][CH][C]12)C(=O)N/N=C/[C]3[CH][CH][C]([CH][CH]3)OC(=O)\C=C\[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(O[C]1[CH][CH][C]([CH][CH]1)/C=N/NC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl)/C=C/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2146.741526 |
| Thermal correction to Energy | 0.416702 |
| Thermal correction to Enthalpy | 0.417646 |
| Thermal correction to Gibbs energy | 0.326236 |
