| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(n(c1)c2ccc(cn2)Cl)C[NH+]3CCOc4ccc(cc4C3)C[NH+]5CCCC[C@@H]5CO |
| Molar mass | 468.2292 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22568 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.613418 |
| InChI | InChI=1/C26H33ClN4O2/c27-22-7-9-26(28-15-22)31-11-3-5-23(31)18-29-12-13-33-25-8-6-20(14-21(25)17-29)16-30-10-2-1-4-24(30)19-32/h3,5-9,11,14-15,24,29-30,32H,1-2,4,10,12-13,16-19H2/t24-/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1829.690537 |
| Input SMILES | OC[C@H]1CCCC[NH+]1Cc1ccc2c(c1)C[NH+](CCO2)Cc1cccn1c1ccc(cn1)Cl |
| Number of orbitals | 565 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C26H33ClN4O2/c27-22-7-9-26(28-15-22)31-11-3-5-23(31)18-29-12-13-33-25-8-6-20(14-21(25)17-29)16-30-10-2-1-4-24(30)19-32/h3,5-9,11,14-15,24,29-30,32H,1-2,4,10,12-13,16-19H2/t24-/m1/s1 |
| Total Energy | -1829.66324 |
| Entropy | 3.018715D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1829.662295 |
| Standard InChI Key | InChIKey=LQNXFBYZKFRZJZ-XMMPIXPASA-N |
| Final Isomeric SMILES | OC[C@H]1CCCC[NH]1C[C]2[CH][CH][C]3OCC[NH](C[C]3[CH]2)Cc4cccn4[C]5[CH][CH][C](Cl)[CH][N]5 |
| SMILES | OC[C@H]1CCCC[NH]1C[C]1[CH][CH][C]2[C]([CH]1)C[NH](CCO2)CC1=[CH][CH]=CN1[C]1[CH][CH][C]([CH][N]1)Cl |
| Gibbs energy | -1829.752298 |
| Thermal correction to Energy | 0.640715 |
| Thermal correction to Enthalpy | 0.64166 |
| Thermal correction to Gibbs energy | 0.551657 |
