| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(c(s1)N)C#N)COC(=O)Cc2csc(n2)c3ccc(c(c3)OC)OC |
| Molar mass | 487.08718 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85017 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.439419 |
| InChI | InChI=1/C22H21N3O6S2/c1-4-30-22(27)19-15(14(9-23)20(24)33-19)10-31-18(26)8-13-11-32-21(25-13)12-5-6-16(28-2)17(7-12)29-3/h5-7,11H,4,8,10,24H2,1-3H3 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2252.426703 |
| Input SMILES | CCOC(=O)c1sc(c(c1COC(=O)Cc1csc(n1)c1ccc(c(c1)OC)OC)C#N)N |
| Number of orbitals | 545 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H21N3O6S2/c1-4-30-22(27)19-15(14(9-23)20(24)33-19)10-31-18(26)8-13-11-32-21(25-13)12-5-6-16(28-2)17(7-12)29-3/h5-7,11H,4,8,10,24H2,1-3H3 |
| Total Energy | -2252.395183 |
| Entropy | 3.469126D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2252.394238 |
| Standard InChI Key | InChIKey=JEYJLHBKQAEVPN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(COC(=O)Cc2csc(n2)[C]3[CH][CH][C](OC)[C]([CH]3)OC)[C](C#N)[C](N)S1 |
| SMILES | CCOC(=O)C1=[C]([C]([C](S1)N)C#N)COC(=O)C[C]1=CSC(=[N]1)[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -2252.49767 |
| Thermal correction to Energy | 0.470939 |
| Thermal correction to Enthalpy | 0.471883 |
| Thermal correction to Gibbs energy | 0.368451 |
