| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2[NH2+][C@@H](CC(=N2)c3ccc(cc3)Cl)c4cccc(c4O)OC |
| Molar mass | 407.15263 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83766 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.469157 |
| InChI | InChI=1/C24H24ClN2O2/c1-15-6-8-17(9-7-15)24-26-20(16-10-12-18(25)13-11-16)14-21(27-24)19-4-3-5-22(29-2)23(19)28/h3-13,21,24,28H,14,27H2,1-2H3/t21-,24-/m0/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1640.25312 |
| Input SMILES | COc1cccc(c1O)[C@H]1[NH2+][C@H](N=C(C1)c1ccc(cc1)Cl)c1ccc(cc1)C |
| Number of orbitals | 487 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C24H24ClN2O2/c1-15-6-8-17(9-7-15)24-26-20(16-10-12-18(25)13-11-16)14-21(27-24)19-4-3-5-22(29-2)23(19)28/h3-13,21,24,28H,14,27H2,1-2H3/t21-,24-/m0/s1 |
| Total Energy | -1640.22874 |
| Entropy | 2.803689D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1640.227795 |
| Standard InChI Key | InChIKey=ZOXYRIHWGOQOEP-URXFXBBRSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([C]1O)[C@@H]2CC(=N[C@@H]([NH2]2)[C]3[CH][CH][C](C)[CH][CH]3)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | CO[C]1[CH][CH][CH][C]([C]1O)[C@H]1[NH2][C@H](N=C(C1)[C]1[CH][CH][C]([CH][CH]1)Cl)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1640.311387 |
| Thermal correction to Energy | 0.493537 |
| Thermal correction to Enthalpy | 0.494481 |
| Thermal correction to Gibbs energy | 0.41089 |
