| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CC[NH2+][C@@H]2CCCC3=c4cc(ccc4=[NH+][C@H]23)C5CCCCC5 |
| Molar mass | 374.2722 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.0613 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.597154 |
| InChI | InChI=1/C26H34N2/c1-3-8-19(9-4-1)16-17-27-25-13-7-12-22-23-18-21(20-10-5-2-6-11-20)14-15-24(23)28-26(22)25/h1,3-4,8-9,14-15,18,20,25-26,28H,2,5-7,10-13,16-17,27H2/t25-,26+/m1/s1 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1112.1924 |
| Input SMILES | C1CCC(CC1)c1ccc2=[NH+][C@H]3C(=c2c1)CCC[C@H]3[NH2+]CCc1ccccc1 |
| Number of orbitals | 488 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C26H34N2/c1-3-8-19(9-4-1)16-17-27-25-13-7-12-22-23-18-21(20-10-5-2-6-11-20)14-15-24(23)28-26(22)25/h1,3-4,8-9,14-15,18,20,25-26,28H,2,5-7,10-13,16-17,27H2/t25-,26+/m1/s1 |
| Total Energy | -1112.169232 |
| Entropy | 2.700721D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1112.168288 |
| Standard InChI Key | InChIKey=SHYSSLZHKICFFB-FTJBHMTQSA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]([CH][CH]1)CC[NH2][C@@H]2CCCC3=C4C=C([CH][CH][C]4N[C@H]23)C5CCCCC5 |
| SMILES | C1CCC(CC1)[C]1[CH][CH][C]2[C]([CH]=1)=C1CCC[C@H]([C@H]1N2)[NH2]CC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1112.24881 |
| Thermal correction to Energy | 0.620321 |
| Thermal correction to Enthalpy | 0.621266 |
| Thermal correction to Gibbs energy | 0.540744 |
