| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C[NH+](C)[C@H](c2ccccc2)c3nnnn3c4ccccc4C |
| Molar mass | 384.21882 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56665 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.496906 |
| InChI | InChI=1/C24H26N5/c1-18-13-15-20(16-14-18)17-28(3)23(21-10-5-4-6-11-21)24-25-26-27-29(24)22-12-8-7-9-19(22)2/h4-16,23,28H,17H2,1-3H3/t23-/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1195.482322 |
| Input SMILES | C[NH+]([C@@H](c1nnnn1c1ccccc1C)c1ccccc1)Cc1ccc(cc1)C |
| Number of orbitals | 487 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C24H26N5/c1-18-13-15-20(16-14-18)17-28(3)23(21-10-5-4-6-11-21)24-25-26-27-29(24)22-12-8-7-9-19(22)2/h4-16,23,28H,17H2,1-3H3/t23-/m1/s1 |
| Total Energy | -1195.457968 |
| Entropy | 2.811907D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1195.457024 |
| Standard InChI Key | InChIKey=OXDGSOFQDZAXOE-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C[NH](C)[C@H]([C]2[CH][CH][CH][CH][CH]2)[C]3[N][N][N]N3[C]4[CH][CH][CH][CH][C]4C |
| SMILES | C[NH]([C@@H]([C]1[N][N][N][N@@]1[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1195.540861 |
| Thermal correction to Energy | 0.52126 |
| Thermal correction to Enthalpy | 0.522204 |
| Thermal correction to Gibbs energy | 0.438368 |
