| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)C2=N[C@H]([NH2+][C@H](C2)c3ccccc3O)c4ccccc4OC |
| Molar mass | 389.18652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63739 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.485618 |
| InChI | InChI=1/C24H25N2O3/c1-28-17-13-11-16(12-14-17)20-15-21(18-7-3-5-9-22(18)27)26-24(25-20)19-8-4-6-10-23(19)29-2/h3-14,21,24,27H,15,26H2,1-2H3/t21-,24-/m1/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1256.190597 |
| Input SMILES | COc1ccc(cc1)C1=N[C@H]([NH2+][C@H](C1)c1ccccc1O)c1ccccc1OC |
| Number of orbitals | 485 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C24H25N2O3/c1-28-17-13-11-16(12-14-17)20-15-21(18-7-3-5-9-22(18)27)26-24(25-20)19-8-4-6-10-23(19)29-2/h3-14,21,24,27H,15,26H2,1-2H3/t21-,24-/m1/s1 |
| Total Energy | -1256.166814 |
| Entropy | 2.684119D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1256.16587 |
| Standard InChI Key | InChIKey=FPDRMKHJDHJTIE-ZJSXRUAMSA-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][CH][CH][C]4OC |
| 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][CH][CH][C]1OC |
| Gibbs energy | -1256.245897 |
| Thermal correction to Energy | 0.509401 |
| Thermal correction to Enthalpy | 0.510345 |
| Thermal correction to Gibbs energy | 0.430318 |
