| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c2c1cc(c(n2)O)[C@@H](c3nnnn3Cc4ccccc4)[NH+]5CCc6ccccc6C5)C |
| Molar mass | 477.24028 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85942 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.58071 |
| InChI | InChI=1/C29H29N6O/c1-19-12-13-20(2)26-24(19)16-25(29(36)30-26)27(34-15-14-22-10-6-7-11-23(22)18-34)28-31-32-33-35(28)17-21-8-4-3-5-9-21/h3-13,16,27,34H,14-15,17-18H2,1-2H3,(H,30,36)/t27-/m0/s1/f/h36H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1515.837544 |
| Input SMILES | Cc1ccc(c2c1cc(c(n2)O)[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCc2c(C1)cccc2)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C29H29N6O/c1-19-12-13-20(2)26-24(19)16-25(29(36)30-26)27(34-15-14-22-10-6-7-11-23(22)18-34)28-31-32-33-35(28)17-21-8-4-3-5-9-21/h3-13,16,27,34H,14-15,17-18H2,1-2H3,(H,30,36)/t27-/m0/s1 |
| Total Energy | -1515.809458 |
| Entropy | 3.061177D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1515.808514 |
| Standard InChI Key | InChIKey=XEBWZZNWSCDDBX-MHZLTWQESA-N |
| Final Isomeric SMILES | CC1=CC=C(C)[C]2[N][C](O)[C]([CH][C]12)[C@@H]([C]3[N][N][N]N3C[C]4[CH][CH][CH][CH][CH]4)[NH]5CC[C]6[CH][CH][CH][CH][C]6C5 |
| SMILES | O[C]1[N][C]2[C](=[CH][CH]=[C]([C]2[CH][C]1[C@@H]([C]1[N][N][N][N]1C[C]1[CH][CH][CH][CH][CH]1)[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1)C)C |
| Gibbs energy | -1515.899783 |
| Thermal correction to Energy | 0.608796 |
| Thermal correction to Enthalpy | 0.60974 |
| Thermal correction to Gibbs energy | 0.518471 |
