| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C([C@H]([C@@H](S1)NC(=O)CSc2[n-]c(nn2)c3ccccc3)C#N)C |
| Molar mass | 428.08511 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.46949 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.38175 |
| InChI | InChI=1/C19H18N5O3S2/c1-3-27-18(26)15-11(2)13(9-20)17(29-15)21-14(25)10-28-19-22-16(23-24-19)12-7-5-4-6-8-12/h4-8,13,17H,3,10H2,1-2H3,(H,21,25)/t13-,17-/m1/s1/f/h21H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2021.519705 |
| Input SMILES | CCOC(=O)C1=C(C)[C@H]([C@@H](S1)NC(=O)CSc1nnc([n-]1)c1ccccc1)C#N |
| Number of orbitals | 479 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C19H18N5O3S2/c1-3-27-18(26)15-11(2)13(9-20)17(29-15)21-14(25)10-28-19-22-16(23-24-19)12-7-5-4-6-8-12/h4-8,13,17H,3,10H2,1-2H3,(H,21,25)/t13-,17-/m1/s1 |
| Total Energy | -2021.493507 |
| Entropy | 2.998826D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2021.492563 |
| Standard InChI Key | InChIKey=OJGJBJBXZFGOBT-CXAGYDPISA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)[C@@H](C#N)[C@H](NC(=O)CS[C]2[N][N][C]([N]2)[C]3[CH][CH][CH][CH][CH]3)S1 |
| SMILES | CCOC(=O)C1=C(C)[C@H]([C@@H](S1)[NH][C](=O)CS[C]1[N][N][C]([N]1)[C]1[CH][CH][CH][CH][CH]1)C#N |
| Gibbs energy | -2021.581973 |
| Thermal correction to Energy | 0.407948 |
| Thermal correction to Enthalpy | 0.408892 |
| Thermal correction to Gibbs energy | 0.319482 |
