| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cn1)c2)c4c(O)c3CCCc3oc4=O |
| Molar mass | 451.12019 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.55057 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.441999 |
| InChI | InChI=1/C23H21N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17,26-27H,2,4,7-8H2,1H3/t17-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1817.842872 |
| Input SMILES | CCC(c1c(=O)oc2c(c1O)CCC2)c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C#N |
| Number of orbitals | 526 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H21N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17,26-27H,2,4,7-8H2,1H3/t17-/m0/s1 |
| Total Energy | -1817.815993 |
| Entropy | 2.964011D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1817.815049 |
| Standard InChI Key | InChIKey=GDEOHSJOOBUKGL-KRWDZBQOSA-N |
| Final Isomeric SMILES | CC[C@@H]([C]1[CH][CH][CH][C]([CH]1)N[S](=O)(=O)[C]2[CH][CH][C]([CH][N]2)C#N)[C]3[C](O)C4=C(CCC4)OC3=O |
| SMILES | CC[C@H]([C]1[C](=O)OC2=[C]([C]1O)CCC2)[C]1[CH][CH][CH][C]([CH]1)NS(=O)(=O)[C]1[CH][CH][C]([CH][N]1)C#N |
| Gibbs energy | -1817.903421 |
| Thermal correction to Energy | 0.468877 |
| Thermal correction to Enthalpy | 0.469822 |
| Thermal correction to Gibbs energy | 0.38145 |
