| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC4=N[C@H](c2ccc(OCCN1CCCCC1)cc2)[C@H](c3ccc(O)cc3)N4 |
| Molar mass | 393.24163 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42842 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.556586 |
| InChI | InChI=1/C24H31N3O2/c1-2-22-25-23(18-6-10-20(28)11-7-18)24(26-22)19-8-12-21(13-9-19)29-17-16-27-14-4-3-5-15-27/h6-13,23-24,28H,2-5,14-17H2,1H3,(H,25,26)/t23-,24+/m0/s1/f/h25H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1239.385178 |
| Input SMILES | CCC1=N[C@@H]([C@@H](N1)c1ccc(cc1)O)c1ccc(cc1)OCCN1CCCCC1 |
| Number of orbitals | 497 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C24H31N3O2/c1-2-22-25-23(18-6-10-20(28)11-7-18)24(26-22)19-8-12-21(13-9-19)29-17-16-27-14-4-3-5-15-27/h6-13,23-24,28H,2-5,14-17H2,1H3,(H,25,26)/t23-,24+/m0/s1 |
| Total Energy | -1239.359821 |
| Entropy | 2.928157D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1239.358876 |
| Standard InChI Key | InChIKey=YSPZCXSHEWGXRL-BJKOFHAPSA-N |
| Final Isomeric SMILES | CCC1=N[C@H]([C]2[CH][CH][C]([CH][CH]2)OCCN3CCCCC3)[C@@H](N1)[C]4[CH][CH][C](O)[CH][CH]4 |
| SMILES | CCC1=N[C@@H]([C@@H](N1)[C]1[CH][CH][C]([CH][CH]1)O)[C]1[CH][CH][C]([CH][CH]1)OCCN1CCCCC1 |
| Gibbs energy | -1239.446179 |
| Thermal correction to Energy | 0.581944 |
| Thermal correction to Enthalpy | 0.582888 |
| Thermal correction to Gibbs energy | 0.495585 |
