| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)[C@@H]1COc2c(c(c(cc2C1=O)Br)C)C |
| Molar mass | 326.07557 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.21943 |
| Number of basis functions | 342 |
| Zero Point Vibrational Energy | 0.367883 |
| InChI | InChI=1/C15H21BrNO2/c1-5-17(6-2)13-8-19-15-10(4)9(3)12(16)7-11(15)14(13)18/h7,13,17H,5-6,8H2,1-4H3/t13-/m1/s1 |
| Number of occupied orbitals | 84 |
| Energy at 0K | -3353.736308 |
| Input SMILES | CC[NH+]([C@@H]1COc2c(C1=O)cc(c(c2C)C)Br)CC |
| Number of orbitals | 342 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C15H21BrNO2/c1-5-17(6-2)13-8-19-15-10(4)9(3)12(16)7-11(15)14(13)18/h7,13,17H,5-6,8H2,1-4H3/t13-/m1/s1 |
| Total Energy | -3353.717735 |
| Entropy | 2.267751D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3353.716791 |
| Standard InChI Key | InChIKey=NCNLXNLBAJFBTJ-CYBMUJFWSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C@@H]1CO[C]2[C](C)[C](C)[C](Br)[CH][C]2C1=O |
| SMILES | CC[NH]([C@@H]1CO[C]2[C]([CH][C]([C]([C]2C)C)Br)C1=O)CC |
| Gibbs energy | -3353.784404 |
| Thermal correction to Energy | 0.386456 |
| Thermal correction to Enthalpy | 0.3874 |
| Thermal correction to Gibbs energy | 0.319787 |
