| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)sc(n2)N3C4=NC(=O)CS[C@H](C4=C(N3)C)c5ccc(c(c5)OC)OC |
| Molar mass | 466.11333 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23358 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.451351 |
| InChI | InChI=1/C23H22N4O3S2/c1-12-5-7-15-18(9-12)32-23(24-15)27-22-20(13(2)26-27)21(31-11-19(28)25-22)14-6-8-16(29-3)17(10-14)30-4/h5-10,21,26H,11H2,1-4H3/t21-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2120.672873 |
| Input SMILES | COc1cc(ccc1OC)[C@@H]1SCC(=O)N=C2C1=C(C)NN2c1nc2c(s1)cc(cc2)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H22N4O3S2/c1-12-5-7-15-18(9-12)32-23(24-15)27-22-20(13(2)26-27)21(31-11-19(28)25-22)14-6-8-16(29-3)17(10-14)30-4/h5-10,21,26H,11H2,1-4H3/t21-/m0/s1 |
| Total Energy | -2120.644998 |
| Entropy | 3.020191D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2120.644053 |
| Standard InChI Key | InChIKey=WSKSFSVQGNPMQE-NRFANRHFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2SCC(=O)[N][C]3N(NC(=C23)C)C4=N[C]5[CH][CH][C](C)[CH][C]5S4 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C@@H]1SCC(=O)[N][C]2[C]1=C(C)NN2[C]1=N[C]2[C]([CH][C]([CH][CH]2)C)S1 |
| Gibbs energy | -2120.7341 |
| Thermal correction to Energy | 0.479226 |
| Thermal correction to Enthalpy | 0.480171 |
| Thermal correction to Gibbs energy | 0.390124 |
