| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccccc1Sc2ccccc2)Sc3ncc(c(n3)N)C#N |
| Molar mass | 407.08745 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63195 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.366235 |
| InChI | InChI=1/C20H17N5OS2/c1-13(27-20-23-12-14(11-21)18(22)25-20)19(26)24-16-9-5-6-10-17(16)28-15-7-3-2-4-8-15/h2-10,12-13H,1H3,(H,24,26)(H2,22,23,25)/t13-/m1/s1/f/h24H,22H2 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1909.066843 |
| Input SMILES | N#Cc1cnc(nc1N)S[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)C |
| Number of orbitals | 462 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C20H17N5OS2/c1-13(27-20-23-12-14(11-21)18(22)25-20)19(26)24-16-9-5-6-10-17(16)28-15-7-3-2-4-8-15/h2-10,12-13H,1H3,(H,24,26)(H2,22,23,25)/t13-/m1/s1 |
| Total Energy | -1909.042406 |
| Entropy | 2.880396D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1909.041462 |
| Standard InChI Key | InChIKey=AEZUHWNYXMNADZ-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C@@H](S[C]1[N][CH][C](C#N)[C](N)[N]1)C(=O)N[C]2[CH][CH][CH][CH][C]2S[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | N#C[C]1[CH][N][C]([N][C]1[NH2])S[C@@H](C(=O)N[C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1909.127341 |
| Thermal correction to Energy | 0.390672 |
| Thermal correction to Enthalpy | 0.391616 |
| Thermal correction to Gibbs energy | 0.305737 |
