| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CNC(=O)N[C@@H](C)c1ccc(cc1)Br)C(=O)[O-] |
| Molar mass | 327.03443 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05153 |
| Number of basis functions | 332 |
| Zero Point Vibrational Energy | 0.29959 |
| InChI | InChI=1/C13H16BrN2O3/c1-8(12(17)18)7-15-13(19)16-9(2)10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,15,16,19)/t8-,9-/m0/s1/f/h15-16H |
| Number of occupied orbitals | 84 |
| Energy at 0K | -3404.749555 |
| Input SMILES | C[C@@H](c1ccc(cc1)Br)NC(=O)NC[C@@H](C(=O)[O-])C |
| Number of orbitals | 332 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C13H16BrN2O3/c1-8(12(17)18)7-15-13(19)16-9(2)10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,15,16,19)/t8-,9-/m0/s1 |
| Total Energy | -3404.730891 |
| Entropy | 2.400134D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3404.729946 |
| Standard InChI Key | InChIKey=TZZQMDLGHISHGM-IUCAKERBSA-N |
| Final Isomeric SMILES | C[C@@H](CNC(=O)N[C@@H](C)[C]1[CH][CH][C](Br)[CH][CH]1)[C]([O])[O] |
| SMILES | C[C@@H]([C]1[CH][CH][C]([CH][CH]1)Br)N[C]([NH]C[C@@H]([C]([O])[O])C)=O |
| Gibbs energy | -3404.801506 |
| Thermal correction to Energy | 0.318255 |
| Thermal correction to Enthalpy | 0.319199 |
| Thermal correction to Gibbs energy | 0.247639 |
