| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c3cc(NC(=O)Nc2ccc(NC(=O)c1ncccc1O)cc2)no3 |
| Molar mass | 395.15935 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0431 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.428063 |
| InChI | InChI=1/C20H21N5O4/c1-20(2,3)15-11-16(25-29-15)24-19(28)23-13-8-6-12(7-9-13)22-18(27)17-14(26)5-4-10-21-17/h4-11,26H,1-3H3,(H,22,27)(H2,23,24,25,28)/f/h22-24H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1340.878036 |
| Input SMILES | O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)NC(=O)c1ncccc1O |
| Number of orbitals | 477 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C20H21N5O4/c1-20(2,3)15-11-16(25-29-15)24-19(28)23-13-8-6-12(7-9-13)22-18(27)17-14(26)5-4-10-21-17/h4-11,26H,1-3H3,(H,22,27)(H2,23,24,25,28) |
| Total Energy | -1340.853148 |
| Entropy | 2.880899D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1340.852204 |
| Standard InChI Key | InChIKey=BGVQPQHIUOTLBT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)C1=C[C]([N]O1)NC(=O)N[C]2[CH][CH][C]([CH][CH]2)N[C]([O])[C]3[N][CH][CH][CH][C]3O |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)[NH][C]([O])[C]1[N][CH][CH][CH][C]1O)N[C]1[N]OC(=[CH]1)C(C)(C)C |
| Gibbs energy | -1340.938098 |
| Thermal correction to Energy | 0.452951 |
| Thermal correction to Enthalpy | 0.453895 |
| Thermal correction to Gibbs energy | 0.368001 |
