| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2nn3c(=O)cc(nc3s2)CNC(=O)c4cc(c(c(c4)OC)OC)OC |
| Molar mass | 466.13109 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17289 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.458848 |
| InChI | InChI=1/C23H22N4O5S/c1-13-5-7-14(8-6-13)22-26-27-19(28)11-16(25-23(27)33-22)12-24-21(29)15-9-17(30-2)20(32-4)18(10-15)31-3/h5-11H,12H2,1-4H3,(H,24,29)/f/h24H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1872.909087 |
| Input SMILES | COc1cc(cc(c1OC)OC)C(=O)NCc1cc(=O)n2c(n1)sc(n2)c1ccc(cc1)C |
| Number of orbitals | 543 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H22N4O5S/c1-13-5-7-14(8-6-13)22-26-27-19(28)11-16(25-23(27)33-22)12-24-21(29)15-9-17(30-2)20(32-4)18(10-15)31-3/h5-11H,12H2,1-4H3,(H,24,29) |
| Total Energy | -1872.879557 |
| Entropy | 3.276874D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1872.878613 |
| Standard InChI Key | InChIKey=JZMDCFGOXJDVKI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)C(=O)NCC2=CC(=O)N3N=C(S[C]3[N]2)[C]4[CH][CH][C](C)[CH][CH]4 |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC)OC)C(=O)NC[C]1=[CH][C](=O)N2[C]([N]1)SC(=N2)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1872.976313 |
| Thermal correction to Energy | 0.488378 |
| Thermal correction to Enthalpy | 0.489322 |
| Thermal correction to Gibbs energy | 0.391622 |
