| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)[C@@]3(C(=C(N(C4=C3C(=O)CC(C4)(C)C)c5nnc(s5)SC)N)C#N)C(=O)N2 |
| Molar mass | 478.12457 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06568 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.45589 |
| InChI | InChI=1/C23H22N6O2S2/c1-11-5-6-14-12(7-11)23(19(31)26-14)13(10-24)18(25)29(20-27-28-21(32-4)33-20)15-8-22(2,3)9-16(30)17(15)23/h5-7H,8-9,25H2,1-4H3,(H,26,31)/t23-/m0/s1/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2154.74317 |
| Input SMILES | N#CC1=C(N)N(c2nnc(s2)SC)C2=C([C@]31C(=O)Nc1c3cc(C)cc1)C(=O)CC(C2)(C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C23H22N6O2S2/c1-11-5-6-14-12(7-11)23(19(31)26-14)13(10-24)18(25)29(20-27-28-21(32-4)33-20)15-8-22(2,3)9-16(30)17(15)23/h5-7H,8-9,25H2,1-4H3,(H,26,31)/t23-/m0/s1 |
| Total Energy | -2154.714087 |
| Entropy | 3.066980D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2154.713143 |
| Standard InChI Key | InChIKey=ZRTUUDMQPZUJBY-QHCPKHFHSA-N |
| Final Isomeric SMILES | CSc1sc(nn1)N2C(=C(C#N)[C@@]3([C]4[CH][C](C)[CH][CH][C]4NC3=O)C5=C2CC(C)(C)CC5=O)N |
| SMILES | N#CC1=C(N)N(c2nnc(s2)SC)C2=C([C@]31C(=O)N[C]1[C]3[CH][C]([CH][CH]1)C)C(=O)CC(C2)(C)C |
| Gibbs energy | -2154.804585 |
| Thermal correction to Energy | 0.484973 |
| Thermal correction to Enthalpy | 0.485917 |
| Thermal correction to Gibbs energy | 0.394475 |
