| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(nc([nH]c1=O)n2c(cc(n2)c3cccs3)NC(=O)c4ccc(cc4OC)OC)C |
| Molar mass | 465.14708 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45589 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.472805 |
| InChI | InChI=1/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29)/f/h25-26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1853.098579 |
| Input SMILES | COc1cc(OC)ccc1C(=O)Nc1cc(nn1c1nc(C)c(c(=O)[nH]1)CC)c1cccs1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29) |
| Total Energy | -1853.069342 |
| Entropy | 3.203824D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1853.068398 |
| Standard InChI Key | InChIKey=CXYFZOPPXDOABZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC1=C(C)[N][C](NC1=O)N2[N][C](C=C2NC(=O)[C]3[CH][CH][C]([CH][C]3OC)OC)c4sccc4 |
| SMILES | CCC1=C(C)[N][C](NC1=O)N1[N][C]([CH]=C1NC(=O)[C]1[CH][CH][C]([CH][C]1OC)OC)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -1853.16392 |
| Thermal correction to Energy | 0.502041 |
| Thermal correction to Enthalpy | 0.502986 |
| Thermal correction to Gibbs energy | 0.407463 |
