| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(C)(C)C)C(=O)N(C)CCc4ccc(c(c4)OC)OC |
| Molar mass | 486.26309 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.80391 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.628727 |
| InChI | InChI=1/C29H34N4O3/c1-19-8-11-21(12-9-19)22-17-23(33-27(30-22)18-26(31-33)29(2,3)4)28(34)32(5)15-14-20-10-13-24(35-6)25(16-20)36-7/h8-13,16-18H,14-15H2,1-7H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1559.704234 |
| Input SMILES | COc1cc(CCN(C(=O)c2cc(nc3n2nc(c3)C(C)(C)C)c2ccc(cc2)C)C)ccc1OC |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C29H34N4O3/c1-19-8-11-21(12-9-19)22-17-23(33-27(30-22)18-26(31-33)29(2,3)4)28(34)32(5)15-14-20-10-13-24(35-6)25(16-20)36-7/h8-13,16-18H,14-15H2,1-7H3 |
| Total Energy | -1559.670619 |
| Entropy | 3.570585D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1559.669675 |
| Standard InChI Key | InChIKey=YPYGSCVBJFRNRL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)CCN(C)C(=O)C2=C[C]([N][C]3[CH][C]([N]N23)C(C)(C)C)[C]4[CH][CH][C](C)[CH][CH]4 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)CC[N]([C](=O)C1=[CH][C]([N][C]2[CH][C]([N]N12)C(C)(C)C)[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -1559.776132 |
| Thermal correction to Energy | 0.662341 |
| Thermal correction to Enthalpy | 0.663285 |
| Thermal correction to Gibbs energy | 0.556828 |
