| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2[NH2+][C@H](CC(=N2)c3ccc(cc3)OC)c4ccccc4O |
| Molar mass | 373.1916 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63086 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.479176 |
| InChI | InChI=1/C24H25N2O2/c1-16-7-9-18(10-8-16)24-25-21(17-11-13-19(28-2)14-12-17)15-22(26-24)20-5-3-4-6-23(20)27/h3-14,22,24,27H,15,26H2,1-2H3/t22-,24+/m1/s1 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1181.343103 |
| Input SMILES | COc1ccc(cc1)C1=N[C@@H]([NH2+][C@H](C1)c1ccccc1O)c1ccc(cc1)C |
| Number of orbitals | 470 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C24H25N2O2/c1-16-7-9-18(10-8-16)24-25-21(17-11-13-19(28-2)14-12-17)15-22(26-24)20-5-3-4-6-23(20)27/h3-14,22,24,27H,15,26H2,1-2H3/t22-,24+/m1/s1 |
| Total Energy | -1181.319922 |
| Entropy | 2.683582D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1181.318978 |
| Standard InChI Key | InChIKey=JMEMNNFYZLCQKW-VWNXMTODSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C2=N[C@@H]([NH2][C@H](C2)[C]3[CH][CH][CH][CH][C]3O)[C]4[CH][CH][C](C)[CH][CH]4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C1=N[C@@H]([NH2][C@H](C1)[C]1[CH][CH][CH][CH][C]1O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1181.398989 |
| Thermal correction to Energy | 0.502358 |
| Thermal correction to Enthalpy | 0.503302 |
| Thermal correction to Gibbs energy | 0.42329 |
