| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)NC2(CCC(CC2)C)c3nnnn3c4cccc(c4C)Cl)C |
| Molar mass | 409.20332 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96093 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.513201 |
| InChI | InChI=1/C23H28ClN5/c1-15-8-10-23(11-9-15,25-19-13-16(2)12-17(3)14-19)22-26-27-28-29(22)21-7-5-6-20(24)18(21)4/h5-7,12-15,25H,8-11H2,1-4H3/t15-,23- |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1618.443788 |
| Input SMILES | CC1CCC(CC1)(Nc1cc(C)cc(c1)C)c1nnnn1c1cccc(c1C)Cl |
| Number of orbitals | 495 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C23H28ClN5/c1-15-8-10-23(11-9-15,25-19-13-16(2)12-17(3)14-19)22-26-27-28-29(22)21-7-5-6-20(24)18(21)4/h5-7,12-15,25H,8-11H2,1-4H3/t15-,23- |
| Total Energy | -1618.417754 |
| Entropy | 2.873453D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1618.41681 |
| Standard InChI Key | InChIKey=RMCWQBPRIRETCX-CWSKOGRWSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)N[C@@]2(CC[C@@H](C)CC2)[C]3[N][N][N]N3[C]4[CH][CH][CH][C](Cl)[C]4C |
| SMILES | C[C@@H]1CC[C@](CC1)(N[C]1[CH][C]([CH][C]([CH]1)C)C)[C]1[N][N][N][N@@]1[C]1[CH][CH][CH][C]([C]1C)Cl |
| Gibbs energy | -1618.502482 |
| Thermal correction to Energy | 0.539236 |
| Thermal correction to Enthalpy | 0.54018 |
| Thermal correction to Gibbs energy | 0.454508 |
