| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](C[NH+](Cc1c(nn(c1Oc2ccc(cc2)C)C)c3ccccc3)CC(C)C)O |
| Molar mass | 450.31205 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.00584 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.688581 |
| InChI | InChI=1/C28H40N3O2/c1-6-7-13-24(32)19-31(18-21(2)3)20-26-27(23-11-9-8-10-12-23)29-30(5)28(26)33-25-16-14-22(4)15-17-25/h8-12,14-17,21,24,31-32H,6-7,13,18-20H2,1-5H3/t24-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1395.778647 |
| Input SMILES | CCCC[C@@H](C[NH+](Cc1c(nn(c1Oc1ccc(cc1)C)C)c1ccccc1)CC(C)C)O |
| Number of orbitals | 575 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C28H40N3O2/c1-6-7-13-24(32)19-31(18-21(2)3)20-26-27(23-11-9-8-10-12-23)29-30(5)28(26)33-25-16-14-22(4)15-17-25/h8-12,14-17,21,24,31-32H,6-7,13,18-20H2,1-5H3/t24-/m0/s1 |
| Total Energy | -1395.745318 |
| Entropy | 3.533121D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1395.744374 |
| Standard InChI Key | InChIKey=BGLBMIFFUBPVSH-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCCC[C@H](O)C[NH](C[C]1[C]([N]N(C)[C]1O[C]2[CH][CH][C](C)[CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)CC(C)C |
| SMILES | CCCC[C@@H](C[NH](C[C]1[C]([N][N]([C]1O[C]1[CH][CH][C]([CH][CH]1)C)C)[C]1[CH][CH][CH][CH][CH]1)CC(C)C)O |
| Gibbs energy | -1395.849714 |
| Thermal correction to Energy | 0.721909 |
| Thermal correction to Enthalpy | 0.722853 |
| Thermal correction to Gibbs energy | 0.617514 |
