| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)n(c(c1C(=O)CCN2C(=O)/C(=C/c3ccccc3)/SC2=S)[O-])CC(C)C)C#N |
| Molar mass | 480.10517 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.39436 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.4543 |
| InChI | InChI=1/C24H22N3O4S2/c1-14(2)13-27-21(29)17(12-25)15(3)20(23(27)31)18(28)9-10-26-22(30)19(33-24(26)32)11-16-7-5-4-6-8-16/h4-8,11,14H,9-10,13H2,1-3H3/b19-11- |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2179.140928 |
| Input SMILES | N#Cc1c(C)c(C(=O)CCN2C(=S)S/C(=C\c3ccccc3)/C2=O)c(n(c1=O)CC(C)C)[O-] |
| Number of orbitals | 547 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H22N3O4S2/c1-14(2)13-27-21(29)17(12-25)15(3)20(23(27)31)18(28)9-10-26-22(30)19(33-24(26)32)11-16-7-5-4-6-8-16/h4-8,11,14H,9-10,13H2,1-3H3/b19-11- |
| Total Energy | -2179.111357 |
| Entropy | 3.265169D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2179.110413 |
| Standard InChI Key | InChIKey=XDCZBPSJBCCFOV-ODLFYWEKSA-N |
| Final Isomeric SMILES | C[C]1[C](C#N)C(=O)N(CC(C)C)C(=O)[C]1C(=O)CCN2C(=S)S\C(=C/[C]3[CH][CH][CH][CH][CH]3)C2=O |
| SMILES | N#C[C]1[C](=O)N(CC(C)C)[C]([C]([C]1C)[C](=O)CC[N]1[C](=S)S/C(=C\[C]2[CH][CH][CH][CH][CH]2)/C1=O)=O |
| Gibbs energy | -2179.207764 |
| Thermal correction to Energy | 0.483871 |
| Thermal correction to Enthalpy | 0.484815 |
| Thermal correction to Gibbs energy | 0.387465 |
