| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](c1nnnn1C2CCCC2)[NH+](CCc3ccccc3)Cc4cc5cccc(c5[nH]c4=O)C |
| Molar mass | 485.30289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32773 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.678334 |
| InChI | InChI=1/C29H41N6O/c1-3-10-26(28-31-32-33-35(28)25-15-7-8-16-25)34(18-17-22-12-5-4-6-13-22)20-24-19-23-14-9-11-21(2)27(23)30-29(24)36/h4-6,9,11-14,19,25-26,28,31-34H,3,7-8,10,15-18,20H2,1-2H3,(H,30,36)/t26-,28-/m1/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1520.407624 |
| Input SMILES | CCC[C@H](c1nnnn1C1CCCC1)[NH+](Cc1cc2cccc(c2[nH]c1=O)C)CCc1ccccc1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C29H41N6O/c1-3-10-26(28-31-32-33-35(28)25-15-7-8-16-25)34(18-17-22-12-5-4-6-13-22)20-24-19-23-14-9-11-21(2)27(23)30-29(24)36/h4-6,9,11-14,19,25-26,28,31-34H,3,7-8,10,15-18,20H2,1-2H3,(H,30,36)/t26-,28-/m1/s1 |
| Total Energy | -1520.376393 |
| Entropy | 3.366091D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1520.375449 |
| Standard InChI Key | InChIKey=VUTIETSKIPBVOJ-IXCJQBJRSA-N |
| Final Isomeric SMILES | CCC[C@H]([C@@H]1NNNN1C2CCCC2)[NH](CCc3ccccc3)CC4=Cc5cccc(C)c5NC4=O |
| SMILES | CCC[C@H]([C@@H]1NNNN1C1CCCC1)[NH](Cc1cc2cccc(c2[nH]c1=O)C)CCc1ccccc1 |
| Gibbs energy | -1520.475809 |
| Thermal correction to Energy | 0.709565 |
| Thermal correction to Enthalpy | 0.710509 |
| Thermal correction to Gibbs energy | 0.610149 |
