| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1CCCC[C@@H]1Oc2c(c(cc(n2)C)C)C[NH3+] |
| Molar mass | 263.21234 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57372 |
| Number of basis functions | 339 |
| Zero Point Vibrational Energy | 0.447019 |
| InChI | InChI=1/C16H27N2O/c1-4-13-7-5-6-8-15(13)19-16-14(10-17)11(2)9-12(3)18-16/h9,13,15H,4-8,10H2,1-3,17H3/t13-,15+/m1/s1 |
| Number of occupied orbitals | 72 |
| Energy at 0K | -804.75592 |
| Input SMILES | CC[C@@H]1CCCC[C@@H]1Oc1nc(C)cc(c1C[NH3+])C |
| Number of orbitals | 339 |
| Number of virtual orbitals | 267 |
| Standard InChI | InChI=1S/C16H27N2O/c1-4-13-7-5-6-8-15(13)19-16-14(10-17)11(2)9-12(3)18-16/h9,13,15H,4-8,10H2,1-3,17H3/t13-,15+/m1/s1 |
| Total Energy | -804.736916 |
| Entropy | 2.264196D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -804.735972 |
| Standard InChI Key | InChIKey=VHZCVHUFJKRCJN-HIFRSBDPSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCCC[C@@H]1O[C]2[N][C](C)[CH][C](C)[C]2C[NH3] |
| SMILES | CC[C@@H]1CCCC[C@@H]1O[C]1[N][C]([CH][C]([C]1C[NH3])C)C |
| Gibbs energy | -804.803479 |
| Thermal correction to Energy | 0.466023 |
| Thermal correction to Enthalpy | 0.466967 |
| Thermal correction to Gibbs energy | 0.399459 |
