| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCO[C@@H]1C[NH+](CCN1)[C@@H](CNCc2ccccc2)c3ccc(cc3)Cc4ccccc4 |
| Molar mass | 430.28584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17046 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.642435 |
| InChI | InChI=1/C28H36N3O/c1-2-32-28-22-31(18-17-30-28)27(21-29-20-25-11-7-4-8-12-25)26-15-13-24(14-16-26)19-23-9-5-3-6-10-23/h3-16,27-31H,2,17-22H2,1H3/t27-,28+/m0/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1318.634328 |
| Input SMILES | CCO[C@H]1NCC[NH+](C1)[C@H](c1ccc(cc1)Cc1ccccc1)CNCc1ccccc1 |
| Number of orbitals | 552 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C28H36N3O/c1-2-32-28-22-31(18-17-30-28)27(21-29-20-25-11-7-4-8-12-25)26-15-13-24(14-16-26)19-23-9-5-3-6-10-23/h3-16,27-31H,2,17-22H2,1H3/t27-,28+/m0/s1 |
| Total Energy | -1318.606176 |
| Entropy | 3.198793D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1318.605231 |
| Standard InChI Key | InChIKey=QMIACFVDSGTGPU-WUFINQPMSA-N |
| Final Isomeric SMILES | CCO[C@@H]1C[NH](CCN1)[C@@H](CNC[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][C]([CH][CH]3)C[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCO[C@H]1NCC[NH](C1)[C@H]([C]1[CH][CH][C]([CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1)CNC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1318.700603 |
| Thermal correction to Energy | 0.670587 |
| Thermal correction to Enthalpy | 0.671531 |
| Thermal correction to Gibbs energy | 0.57616 |
