| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CC(=O)N[C@@H]2C[NH+]3CCC2CC3)N |
| Molar mass | 260.17629 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60229 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.392473 |
| InChI | InChI=1/C15H22N3O/c16-13-4-2-1-3-12(13)9-15(19)17-14-10-18-7-5-11(14)6-8-18/h1-4,11,14,18H,5-10,16H2,(H,17,19)/t14-/m1/s1/f/h17H |
| Number of occupied orbitals | 70 |
| Energy at 0K | -818.476343 |
| Input SMILES | O=C(Cc1ccccc1N)N[C@@H]1C[NH+]2CCC1CC2 |
| Number of orbitals | 329 |
| Number of virtual orbitals | 259 |
| Standard InChI | InChI=1S/C15H22N3O/c16-13-4-2-1-3-12(13)9-15(19)17-14-10-18-7-5-11(14)6-8-18/h1-4,11,14,18H,5-10,16H2,(H,17,19)/t14-/m1/s1 |
| Total Energy | -818.460758 |
| Entropy | 2.068858D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -818.459813 |
| Standard InChI Key | InChIKey=YPDKILADQXNNFC-CQSZACIVSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][CH][CH][C]1CC(=O)N[C@@H]2C[NH]3CCC2CC3 |
| SMILES | O=C(C[C]1[CH][CH][CH][CH][C]1N)N[C@@H]1C[N@@H]2CC[C@H]1CC2 |
| Gibbs energy | -818.521496 |
| Thermal correction to Energy | 0.408059 |
| Thermal correction to Enthalpy | 0.409003 |
| Thermal correction to Gibbs energy | 0.34732 |
