| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)[C@H]2Nc3ccccc3-c4c(nc(nn4)SCC=C)O2)C |
| Molar mass | 390.15143 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54814 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.431057 |
| InChI | InChI=1/C22H22N4OS/c1-5-10-28-22-24-21-19(25-26-22)16-8-6-7-9-17(16)23-20(27-21)18-14(3)11-13(2)12-15(18)4/h5-9,11-12,20,23H,1,10H2,2-4H3/t20-/m0/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1535.588239 |
| Input SMILES | C=CCSc1nnc2-c3ccccc3N[C@@H](Oc2n1)c1c(C)cc(cc1C)C |
| Number of orbitals | 468 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C22H22N4OS/c1-5-10-28-22-24-21-19(25-26-22)16-8-6-7-9-17(16)23-20(27-21)18-14(3)11-13(2)12-15(18)4/h5-9,11-12,20,23H,1,10H2,2-4H3/t20-/m0/s1 |
| Total Energy | -1535.564043 |
| Entropy | 2.758980D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1535.563099 |
| Standard InChI Key | InChIKey=FRKZEQZVBVUWJN-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]([C](C)[CH]1)[C@H]2N[C]3[CH][CH][CH][CH][C]3[C]4[N][N][C]([N][C]4O2)SCC=C |
| SMILES | C=CCS[C]1[N][N][C]2[C]([N]1)O[C@H](N[C]1[C]2[CH][CH][CH][CH]1)[C]1[C]([CH][C]([CH][C]1C)C)C |
| Gibbs energy | -1535.645358 |
| Thermal correction to Energy | 0.455253 |
| Thermal correction to Enthalpy | 0.456197 |
| Thermal correction to Gibbs energy | 0.373939 |
