| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(c(s1)N)C#N)COC(=O)c2ccccc2SCC(=O)N3CCCC3 |
| Molar mass | 473.10791 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45045 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.461064 |
| InChI | InChI=1/C22H23N3O5S2/c1-2-29-22(28)19-16(15(11-23)20(24)32-19)12-30-21(27)14-7-3-4-8-17(14)31-13-18(26)25-9-5-6-10-25/h3-4,7-8H,2,5-6,9-10,12-13,24H2,1H3 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2178.748966 |
| Input SMILES | CCOC(=O)c1sc(c(c1COC(=O)c1ccccc1SCC(=O)N1CCCC1)C#N)N |
| Number of orbitals | 534 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C22H23N3O5S2/c1-2-29-22(28)19-16(15(11-23)20(24)32-19)12-30-21(27)14-7-3-4-8-17(14)31-13-18(26)25-9-5-6-10-25/h3-4,7-8H,2,5-6,9-10,12-13,24H2,1H3 |
| Total Energy | -2178.718512 |
| Entropy | 3.344927D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2178.717568 |
| Standard InChI Key | InChIKey=IYCZABUJPZBVPE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(COC(=O)[C]2[CH][CH][CH][CH][C]2SCC(=O)N3CCCC3)[C](C#N)[C](N)S1 |
| SMILES | CCOC(=O)C1=[C]([C]([C](S1)N)C#N)COC(=O)[C]1[CH][CH][CH][CH][C]1SCC(=O)N1CCCC1 |
| Gibbs energy | -2178.817297 |
| Thermal correction to Energy | 0.491518 |
| Thermal correction to Enthalpy | 0.492462 |
| Thermal correction to Gibbs energy | 0.392733 |
