| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N/N=C/c2cccc(c2)OC3CSC3)c4cc(ccc4C)C |
| Molar mass | 523.15995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64446 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.558177 |
| InChI | InChI=1/C29H35N3O4/c1-19(2)21-6-8-22(9-7-21)26-25(27(33)23-10-12-24(13-11-23)36-20(3)4)28(34)29(35)32(26)16-5-15-31-17-14-30-18-31/h6-14,17,19-20,25-26,30H,5,15-16,18H2,1-4H3/t25-,26-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2296.471729 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccc(cc1)C)c1cc(C)ccc1C)N/N=C/c1cccc(c1)OC1CSC1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C29H35N3O4/c1-19(2)21-6-8-22(9-7-21)26-25(27(33)23-10-12-24(13-11-23)36-20(3)4)28(34)29(35)32(26)16-5-15-31-17-14-30-18-31/h6-14,17,19-20,25-26,30H,5,15-16,18H2,1-4H3/t25-,26-/m1/s1 |
| Total Energy | -2296.43844 |
| Entropy | 3.652557D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2296.437495 |
| Standard InChI Key | InChIKey=FHGDACKUYBUOGF-CLJLJLNGSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)[S](O)(=O)N(CC(=O)N\N=C\c2cccc(OC3CSC3)c2)c4cc(C)ccc4C |
| SMILES | O=C(CN([S@](=O)(c1ccc(cc1)C)O)c1cc(C)ccc1C)N/N=C/c1cccc(c1)OC1CSC1 |
| Gibbs energy | -2296.546396 |
| Thermal correction to Energy | 0.591466 |
| Thermal correction to Enthalpy | 0.59241 |
| Thermal correction to Gibbs energy | 0.48351 |
