| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(CC)c1cc(nc(n1)c2ccncc2)[C@H]3C[NH+]4CC[C@@H]3C[C@@H]4CNC(=O)Nc5ccccc5 |
| Molar mass | 485.30289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85181 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.680016 |
| InChI | InChI=1/C29H39N6O/c1-3-20(4-2)26-17-27(34-28(33-26)21-10-13-30-14-11-21)25-19-35-15-12-22(25)16-24(35)18-31-29(36)32-23-8-6-5-7-9-23/h5-11,13-14,17,20,22,24-25,29,31-32,35-36H,3-4,12,15-16,18-19H2,1-2H3/t22-,24-,25+,29+/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1520.484769 |
| Input SMILES | CCC(c1cc(nc(n1)c1ccncc1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNC(=O)Nc1ccccc1)CC |
| Number of orbitals | 614 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C29H39N6O/c1-3-20(4-2)26-17-27(34-28(33-26)21-10-13-30-14-11-21)25-19-35-15-12-22(25)16-24(35)18-31-29(36)32-23-8-6-5-7-9-23/h5-11,13-14,17,20,22,24-25,29,31-32,35-36H,3-4,12,15-16,18-19H2,1-2H3/t22-,24-,25+,29+/m1/s1 |
| Total Energy | -1520.453888 |
| Entropy | 3.356666D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1520.452944 |
| Standard InChI Key | InChIKey=FUBYYHJQBCVTHT-OAWVOVMNSA-N |
| Final Isomeric SMILES | CCC(CC)c1cc(nc(n1)c2ccncc2)[C@H]3C[N@H]4CC[C@@H]3C[C@@H]4CN[C@H](O)Nc5ccccc5 |
| SMILES | CCC(c1cc(nc(n1)c1ccncc1)[C@H]1C[N@H]2CC[C@@H]1C[C@@H]2CN[C@@H](Nc1ccccc1)O)CC |
| Gibbs energy | -1520.553023 |
| Thermal correction to Energy | 0.710897 |
| Thermal correction to Enthalpy | 0.711841 |
| Thermal correction to Gibbs energy | 0.611762 |
