| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2cc(c(nc2c1)N3CCC(CC3)O)C[NH2+]CCC4=CCCCC4 |
| Molar mass | 380.27019 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56528 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.593013 |
| InChI | InChI=1/C24H34N3O/c1-18-7-8-20-16-21(17-25-12-9-19-5-3-2-4-6-19)24(26-23(20)15-18)27-13-10-22(28)11-14-27/h5,7-8,15-16,22,28H,2-4,6,9-14,17,25H2,1H3 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1166.073416 |
| Input SMILES | OC1CCN(CC1)c1nc2cc(C)ccc2cc1C[NH2+]CCC1=CCCCC1 |
| Number of orbitals | 488 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C24H34N3O/c1-18-7-8-20-16-21(17-25-12-9-19-5-3-2-4-6-19)24(26-23(20)15-18)27-13-10-22(28)11-14-27/h5,7-8,15-16,22,28H,2-4,6,9-14,17,25H2,1H3 |
| Total Energy | -1166.048558 |
| Entropy | 2.789670D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1166.047613 |
| Standard InChI Key | InChIKey=SBTMJORJLLCDRL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C[C]2[N][C]([C]([CH][C]2C=C1)C[NH2]CCC3=CCCCC3)N4CCC(O)CC4 |
| SMILES | O[C@@H]1CC[N@](CC1)[C]1[N][C]2[CH]=[C]([CH]=[CH][C]2[CH][C]1C[NH2]CCC1=CCCCC1)C |
| Gibbs energy | -1166.130787 |
| Thermal correction to Energy | 0.617871 |
| Thermal correction to Enthalpy | 0.618815 |
| Thermal correction to Gibbs energy | 0.535641 |
