| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2C)c3ccncc3)Cc4ccco4)C |
| Molar mass | 447.14774 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77208 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.442286 |
| InChI | InChI=1/C22H21N7O2S/c1-14-15(2)29(12-17-5-4-10-31-17)21(18(14)11-23)25-19(30)13-32-22-27-26-20(28(22)3)16-6-8-24-9-7-16/h4-10H,12-13H2,1-3H3,(H,25,30)/f/h25H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1773.224202 |
| Input SMILES | N#Cc1c(C)c(n(c1NC(=O)CSc1nnc(n1C)c1ccncc1)Cc1ccco1)C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C22H21N7O2S/c1-14-15(2)29(12-17-5-4-10-31-17)21(18(14)11-23)25-19(30)13-32-22-27-26-20(28(22)3)16-6-8-24-9-7-16/h4-10H,12-13H2,1-3H3,(H,25,30) |
| Total Energy | -1773.195497 |
| Entropy | 3.212309D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1773.194552 |
| Standard InChI Key | InChIKey=JNLSXYOCGPBSKX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[C]([N][N][C]1[C]2[CH][CH][N][CH][CH]2)SCC(=O)N[C]3[C](C#N)C(=C(C)N3Cc4occc4)C |
| SMILES | N#C[C]1[C](=C([N]([C]1NC(=O)CS[C]1[N][N][C](N1C)[C]1[CH][CH][N][CH][CH]1)CC1=[CH][CH]=CO1)C)C |
| Gibbs energy | -1773.290327 |
| Thermal correction to Energy | 0.470992 |
| Thermal correction to Enthalpy | 0.471936 |
| Thermal correction to Gibbs energy | 0.376162 |
