| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1O[C@H]2CCC[C@H]2O)Br)C[NH3+] |
| Molar mass | 330.07048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07794 |
| Number of basis functions | 342 |
| Zero Point Vibrational Energy | 0.367486 |
| InChI | InChI=1/C14H21BrNO3/c1-2-18-13-7-9(8-16)6-10(15)14(13)19-12-5-3-4-11(12)17/h6-7,11-12,17H,2-5,8H2,1,16H3/t11-,12+/m1/s1 |
| Number of occupied orbitals | 85 |
| Energy at 0K | -3390.687805 |
| Input SMILES | CCOc1cc(C[NH3+])cc(c1O[C@H]1CCC[C@H]1O)Br |
| Number of orbitals | 342 |
| Number of virtual orbitals | 257 |
| Standard InChI | InChI=1S/C14H21BrNO3/c1-2-18-13-7-9(8-16)6-10(15)14(13)19-12-5-3-4-11(12)17/h6-7,11-12,17H,2-5,8H2,1,16H3/t11-,12+/m1/s1 |
| Total Energy | -3390.668612 |
| Entropy | 2.359584D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3390.667667 |
| Standard InChI Key | InChIKey=HKGIIHIPNNVKOK-NEPJUHHUSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](Br)[C]1O[C@H]2CCC[C@H]2O)C[NH3] |
| SMILES | CCO[C]1[CH][C]([CH][C]([C]1O[C@H]1CCC[C@H]1O)Br)C[NH3] |
| Gibbs energy | -3390.738018 |
| Thermal correction to Energy | 0.386679 |
| Thermal correction to Enthalpy | 0.387624 |
| Thermal correction to Gibbs energy | 0.317273 |
