| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1ccc(cc1)Br)NC(=O)C2(CCCC2)[NH3+] |
| Molar mass | 325.09155 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54869 |
| Number of basis functions | 344 |
| Zero Point Vibrational Energy | 0.382651 |
| InChI | InChI=1/C15H22BrN2O/c1-2-13(11-5-7-12(16)8-6-11)18-14(19)15(17)9-3-4-10-15/h5-8,13H,2-4,9-10H2,1,17H3,(H,18,19)/t13-/m1/s1/f/h18H |
| Number of occupied orbitals | 84 |
| Energy at 0K | -3333.918604 |
| Input SMILES | CC[C@H](c1ccc(cc1)Br)NC(=O)C1([NH3+])CCCC1 |
| Number of orbitals | 344 |
| Number of virtual orbitals | 260 |
| Standard InChI | InChI=1S/C15H22BrN2O/c1-2-13(11-5-7-12(16)8-6-11)18-14(19)15(17)9-3-4-10-15/h5-8,13H,2-4,9-10H2,1,17H3,(H,18,19)/t13-/m1/s1 |
| Total Energy | -3333.900071 |
| Entropy | 2.347107D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3333.899127 |
| Standard InChI Key | InChIKey=PRELWJAXDQQETP-CYBMUJFWSA-N |
| Final Isomeric SMILES | CC[C@@H](NC(=O)C1([NH3])CCCC1)[C]2[CH][CH][C](Br)[CH][CH]2 |
| SMILES | CC[C@H]([C]1[CH][CH][C]([CH][CH]1)Br)[NH][C](=O)C1([NH3])CCCC1 |
| Gibbs energy | -3333.969106 |
| Thermal correction to Energy | 0.401183 |
| Thermal correction to Enthalpy | 0.402127 |
| Thermal correction to Gibbs energy | 0.332148 |
