| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)NN3C(=O)[C@@](NC3=O)(C)c4ccccc4)C)C |
| Molar mass | 471.1035 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73236 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.436875 |
| InChI | InChI=1/C21H21N5O4S2/c1-11-12(2)32-16-15(11)17(28)25(4)20(22-16)31-10-14(27)24-26-18(29)21(3,23-19(26)30)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,23,30)(H,24,27)/t21-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2173.803626 |
| Input SMILES | O=C(NN1C(=O)N[C@](C1=O)(C)c1ccccc1)CSc1nc2sc(c(c2c(=O)n1C)C)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C21H21N5O4S2/c1-11-12(2)32-16-15(11)17(28)25(4)20(22-16)31-10-14(27)24-26-18(29)21(3,23-19(26)30)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,23,30)(H,24,27)/t21-/m1/s1 |
| Total Energy | -2173.774516 |
| Entropy | 3.180513D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2173.773572 |
| Standard InChI Key | InChIKey=PFOVVOAFVJYKLF-OAQYLSRUSA-N |
| Final Isomeric SMILES | CN1[C]([N][C]2SC(=C(C)[C]2C1=O)C)SCC(=O)NN3C(=O)N[C@](C)([C]4[CH][CH][CH][CH][CH]4)C3=O |
| SMILES | O=C(NN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][CH][CH][CH]1)CS[C]1[N][C]2SC(=[C]([C]2C(=O)N1C)C)C |
| Gibbs energy | -2173.868399 |
| Thermal correction to Energy | 0.465985 |
| Thermal correction to Enthalpy | 0.466929 |
| Thermal correction to Gibbs energy | 0.372102 |
