| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)[N-]/C(=N/C2=N[C@H](C(=O)N2)CC(=O)Nc3cc(c(c(c3)OC)OC)OC)/N |
| Molar mass | 453.18864 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49507 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.498206 |
| InChI | InChI=1/C22H25N6O5/c1-12-6-5-7-13(8-12)25-21(23)28-22-26-15(20(30)27-22)11-18(29)24-14-9-16(31-2)19(33-4)17(10-14)32-3/h5-10,15H,11H2,1-4H3,(H,24,29)(H3,23,25,26,27,28,30)/t15-/m0/s1/f/h24,27H,23H2 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1548.22437 |
| Input SMILES | COc1cc(NC(=O)C[C@@H]2N=C(NC2=O)/N=C(/[N-]c2cccc(c2)C)\N)cc(c1OC)OC |
| Number of orbitals | 545 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C22H25N6O5/c1-12-6-5-7-13(8-12)25-21(23)28-22-26-15(20(30)27-22)11-18(29)24-14-9-16(31-2)19(33-4)17(10-14)32-3/h5-10,15H,11H2,1-4H3,(H,24,29)(H3,23,25,26,27,28,30)/t15-/m0/s1 |
| Total Energy | -1548.194157 |
| Entropy | 3.285695D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1548.193213 |
| Standard InChI Key | InChIKey=NAJGVULYLIZIOT-HNNXBMFYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)NC(=O)C[C@@H]2[N][C]([N][C](N)[N][C]3[CH][CH][CH][C](C)[CH]3)NC2=O |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC)OC)NC(=O)C[C@@H]1[N][C]([N][C]([N][C]2[CH][CH][CH][C]([CH]2)C)N)NC1=O |
| Gibbs energy | -1548.291176 |
| Thermal correction to Energy | 0.528419 |
| Thermal correction to Enthalpy | 0.529363 |
| Thermal correction to Gibbs energy | 0.431401 |
