| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)Nc3cc4c(cc3C#N)OCO4)Cl |
| Molar mass | 488.9953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89616 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.337294 |
| InChI | InChI=1/C21H13Cl2N3O5S/c22-13-1-3-14(4-2-13)25-21(27)16-8-15(5-6-17(16)23)32(28,29)26-18-9-20-19(30-11-31-20)7-12(18)10-24/h1-9,26H,11H2,(H,25,27)/f/h25H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2656.521909 |
| Input SMILES | N#Cc1cc2OCOc2cc1NS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)Cl)Cl |
| Number of orbitals | 518 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C21H13Cl2N3O5S/c22-13-1-3-14(4-2-13)25-21(27)16-8-15(5-6-17(16)23)32(28,29)26-18-9-20-19(30-11-31-20)7-12(18)10-24/h1-9,26H,11H2,(H,25,27) |
| Total Energy | -2656.496027 |
| Entropy | 2.934597D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2656.495083 |
| Standard InChI Key | InChIKey=VFQLTHJGCVWUIG-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]2[CH][C]([CH][CH][C]2Cl)[S](=O)(=O)N[C]3[CH][C]4OCO[C]4[CH][C]3C#N |
| SMILES | N#C[C]1[CH][C]2[C]([CH][C]1NS(=O)(=O)[C]1[CH][CH][C]([C]([CH]1)C(=O)N[C]1[CH][CH][C]([CH][CH]1)Cl)Cl)OCO2 |
| Gibbs energy | -2656.582578 |
| Thermal correction to Energy | 0.363175 |
| Thermal correction to Enthalpy | 0.36412 |
| Thermal correction to Gibbs energy | 0.276625 |
