| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)C(=O)CSc2nnc(n2N)N/N=C/c3cc(c(c(c3)OC)OC)OC |
| Molar mass | 472.15289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.18187 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.48162 |
| InChI | InChI=1/C21H24N6O5S/c1-29-15-7-5-14(6-8-15)16(28)12-33-21-26-25-20(27(21)22)24-23-11-13-9-17(30-2)19(32-4)18(10-13)31-3/h5-11H,12,22H2,1-4H3,(H,24,25)/b23-11+/f/h24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1907.07624 |
| Input SMILES | COc1ccc(cc1)C(=O)CSc1nnc(n1N)N/N=C/c1cc(OC)c(c(c1)OC)OC |
| Number of orbitals | 547 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C21H24N6O5S/c1-29-15-7-5-14(6-8-15)16(28)12-33-21-26-25-20(27(21)22)24-23-11-13-9-17(30-2)19(32-4)18(10-13)31-3/h5-11H,12,22H2,1-4H3,(H,24,25)/b23-11+ |
| Total Energy | -1907.044748 |
| Entropy | 3.401241D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1907.043804 |
| Standard InChI Key | InChIKey=PUWGZOKFIODAAM-FOKLQQMPSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C(=O)CSC2=N[N][C](N\N=C\[C]3[CH][C](OC)[C](OC)[C]([CH]3)OC)N2N |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C(=O)CSC1=N[N][C](N1N)N/N=C/[C]1[CH][C]([C]([C]([CH]1)OC)OC)OC |
| Gibbs energy | -1907.145212 |
| Thermal correction to Energy | 0.513112 |
| Thermal correction to Enthalpy | 0.514056 |
| Thermal correction to Gibbs energy | 0.412647 |
