| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc2c(c1)c(co2)CC(=O)Nc3ccc(cc3)S(=O)(=O)[N-]c4nccs4 |
| Molar mass | 468.10517 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.67492 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.448487 |
| InChI | InChI=1/C23H22N3O4S2/c1-23(2,3)16-4-9-20-19(13-16)15(14-30-20)12-21(27)25-17-5-7-18(8-6-17)32(28,29)26-22-24-10-11-31-22/h4-11,13-14H,12H2,1-3H3,(H,25,27)/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2141.114692 |
| Input SMILES | O=C(Cc1coc2c1cc(cc2)C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C23H22N3O4S2/c1-23(2,3)16-4-9-20-19(13-16)15(14-30-20)12-21(27)25-17-5-7-18(8-6-17)32(28,29)26-22-24-10-11-31-22/h4-11,13-14H,12H2,1-3H3,(H,25,27) |
| Total Energy | -2141.087514 |
| Entropy | 3.130203D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2141.08657 |
| Standard InChI Key | InChIKey=KEJUWDDNVMGQGV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]2OC=C(CC(=O)N[C]3[CH][CH][C]([CH][CH]3)[S]([O])(=O)[N][C]4[N]C=CS4)[C]2[CH]1 |
| SMILES | O=C(C[C]1=CO[C]2[C]1[CH][C]([CH][CH]2)C(C)(C)C)N[C]1[CH][CH][C]([CH][CH]1)[S@]([N][C]1[N][CH]=CS1)([O])=O |
| Gibbs energy | -2141.179897 |
| Thermal correction to Energy | 0.475665 |
| Thermal correction to Enthalpy | 0.476609 |
| Thermal correction to Gibbs energy | 0.383282 |
