| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)N2C[C@@H](CC2=O)C(=O)Nc3cc(nn3c4[nH]c(=O)c(c(n4)C)C)c5ccco5 |
| Molar mass | 486.20155 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24473 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.532876 |
| InChI | InChI=1/C26H26N6O4/c1-14-7-8-19(10-15(14)2)31-13-18(11-23(31)33)25(35)28-22-12-20(21-6-5-9-36-21)30-32(22)26-27-17(4)16(3)24(34)29-26/h5-10,12,18H,11,13H2,1-4H3,(H,28,35)(H,27,29,34)/t18-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1625.37348 |
| Input SMILES | O=C([C@H]1CN(C(=O)C1)c1ccc(c(c1)C)C)Nc1cc(nn1c1nc(C)c(c(=O)[nH]1)C)c1ccco1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H26N6O4/c1-14-7-8-19(10-15(14)2)31-13-18(11-23(31)33)25(35)28-22-12-20(21-6-5-9-36-21)30-32(22)26-27-17(4)16(3)24(34)29-26/h5-10,12,18H,11,13H2,1-4H3,(H,28,35)(H,27,29,34)/t18-/m1/s1 |
| Total Energy | -1625.342623 |
| Entropy | 3.348684D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1625.341679 |
| Standard InChI Key | InChIKey=LWEJQTQXUZFJKG-GOSISDBHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)N2C[C@@H](CC2=O)C(=O)NC3=C[C]([N]N3[C]4[N]C(=C(C)C(=O)N4)C)c5occc5 |
| SMILES | O=C([C@@H]1CC(=O)N(C1)[C]1[CH][CH][C]([C]([CH]1)C)C)NC1=[CH][C]([N]N1[C]1[N]C(=C(C(=O)N1)C)C)C1=[CH][CH]=CO1 |
| Gibbs energy | -1625.44152 |
| Thermal correction to Energy | 0.563733 |
| Thermal correction to Enthalpy | 0.564677 |
| Thermal correction to Gibbs energy | 0.464836 |
