| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CN(Cc2cc3cccc(c3[nH]c2=O)C)Cc4nnnn4CCc5ccccc5 |
| Molar mass | 478.24811 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58569 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.587595 |
| InChI | InChI=1/C29H34N6O/c1-21-11-13-24(14-12-21)18-34(19-26-17-25-10-6-7-22(2)28(25)30-29(26)36)20-27-31-32-33-35(27)16-15-23-8-4-3-5-9-23/h3-14,17,27,31-33H,15-16,18-20H2,1-2H3,(H,30,36)/t27-/m0/s1/f/h30H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1516.605653 |
| Input SMILES | Cc1ccc(cc1)CN(Cc1cc2cccc(c2[nH]c1=O)C)Cc1nnnn1CCc1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C29H34N6O/c1-21-11-13-24(14-12-21)18-34(19-26-17-25-10-6-7-22(2)28(25)30-29(26)36)20-27-31-32-33-35(27)16-15-23-8-4-3-5-9-23/h3-14,17,27,31-33H,15-16,18-20H2,1-2H3,(H,30,36)/t27-/m0/s1 |
| Total Energy | -1516.575771 |
| Entropy | 3.317156D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1516.574827 |
| Standard InChI Key | InChIKey=VFODSFTZDYITPF-MHZLTWQESA-N |
| Final Isomeric SMILES | Cc1ccc(CN(C[C@H]2NNNN2CCc3ccccc3)CC4=Cc5cccc(C)c5NC4=O)cc1 |
| SMILES | Cc1ccc(cc1)CN(Cc1cc2cccc(c2[nH]c1=O)C)C[C@H]1NNNN1CCc1ccccc1 |
| Gibbs energy | -1516.673728 |
| Thermal correction to Energy | 0.617477 |
| Thermal correction to Enthalpy | 0.618421 |
| Thermal correction to Gibbs energy | 0.51952 |
