| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2cc(c(=O)[nH]c2cc1C)C[NH+](CCCO)[C@@H](c3nnnn3CCOC)C(C)C |
| Molar mass | 443.27706 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13044 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.622842 |
| InChI | InChI=1/C23H35N6O3/c1-15(2)21(22-25-26-27-29(22)8-10-32-5)28(7-6-9-30)14-19-13-18-11-16(3)17(4)12-20(18)24-23(19)31/h11-13,15,21,28,30H,6-10,14H2,1-5H3,(H,24,31)/t21-/m1/s1/f/h24H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1441.766125 |
| Input SMILES | OCCC[NH+]([C@@H](c1nnnn1CCOC)C(C)C)Cc1cc2cc(C)c(cc2[nH]c1=O)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C23H35N6O3/c1-15(2)21(22-25-26-27-29(22)8-10-32-5)28(7-6-9-30)14-19-13-18-11-16(3)17(4)12-20(18)24-23(19)31/h11-13,15,21,28,30H,6-10,14H2,1-5H3,(H,24,31)/t21-/m1/s1 |
| Total Energy | -1441.734626 |
| Entropy | 3.283716D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1441.733681 |
| Standard InChI Key | InChIKey=SJJDIISFKCSPCR-OAQYLSRUSA-N |
| Final Isomeric SMILES | COCCN1[N][N][N][C]1[C@@H](C(C)C)[NH](CCCO)CC2=C[C]3[CH][C](C)[C](C)[CH][C]3N[C]2[O] |
| SMILES | OCCC[NH]([C@@H]([C]1[N][N][N][N]1CCOC)C(C)C)CC1=[CH][C]2[CH][C]([C]([CH][C]2N[C]1[O])C)C |
| Gibbs energy | -1441.831585 |
| Thermal correction to Energy | 0.654342 |
| Thermal correction to Enthalpy | 0.655286 |
| Thermal correction to Gibbs energy | 0.557383 |
