| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1[C@@H](C(=O)C=C(N1C[C@@H]2CCC[NH+]2CC)C)C(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4C3 |
| Molar mass | 450.29948 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.85805 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.673891 |
| InChI | InChI=1/C27H38N4O2/c1-4-24-26(25(32)15-18(3)31(24)16-19-9-8-13-29(19)5-2)27(33)30-14-12-21-20-10-6-7-11-22(20)28-23(21)17-30/h6-7,10-11,15,19,23-24,26,28-29H,4-5,8-9,12-14,16-17H2,1-3H3/t19-,23+,24+,26-/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1410.959906 |
| Input SMILES | CC[C@@H]1[C@@H](C(=O)C=C(N1C[C@@H]1CCC[NH+]1CC)C)C(=O)N1CCC2=c3c(=[NH+][C@@H]2C1)cccc3 |
| Number of orbitals | 571 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C27H38N4O2/c1-4-24-26(25(32)15-18(3)31(24)16-19-9-8-13-29(19)5-2)27(33)30-14-12-21-20-10-6-7-11-22(20)28-23(21)17-30/h6-7,10-11,15,19,23-24,26,28-29H,4-5,8-9,12-14,16-17H2,1-3H3/t19-,23+,24+,26-/m0/s1 |
| Total Energy | -1410.930664 |
| Entropy | 3.108502D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1410.92972 |
| Standard InChI Key | InChIKey=KQLAWBSUUSMZMD-NOUAUOJKSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@@H](C(=O)C=C(C)N1C[C@@H]2CCC[NH]2CC)C(=O)N3CCC4=C5C=CC=C[C]5N[C@@H]4C3 |
| SMILES | CC[NH]1CCC[C@H]1CN1C(=CC(=O)[C@H]([C@H]1CC)C(=O)N1CCC2=[C]3[C]([NH][C@@H]2C1)[CH]=[CH][CH]=[CH]3)C |
| Gibbs energy | -1411.0224 |
| Thermal correction to Energy | 0.703133 |
| Thermal correction to Enthalpy | 0.704077 |
| Thermal correction to Gibbs energy | 0.611397 |
