| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)N[C@H](c2ccc(s2)Br)C(=O)OC |
| Molar mass | 338.99286 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84991 |
| Number of basis functions | 332 |
| Zero Point Vibrational Energy | 0.273292 |
| InChI | InChI=1/C14H14BrNO2S/c1-9-4-3-5-10(8-9)16-13(14(17)18-2)11-6-7-12(15)19-11/h3-8,13,16H,1-2H3/t13-/m1/s1 |
| Number of occupied orbitals | 86 |
| Energy at 0K | -3709.595634 |
| Input SMILES | COC(=O)[C@@H](c1ccc(s1)Br)Nc1cccc(c1)C |
| Number of orbitals | 332 |
| Number of virtual orbitals | 246 |
| Standard InChI | InChI=1S/C14H14BrNO2S/c1-9-4-3-5-10(8-9)16-13(14(17)18-2)11-6-7-12(15)19-11/h3-8,13,16H,1-2H3/t13-/m1/s1 |
| Total Energy | -3709.577446 |
| Entropy | 2.356431D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3709.576501 |
| Standard InChI Key | InChIKey=IBBPMTZRIPTOKR-CYBMUJFWSA-N |
| Final Isomeric SMILES | COC(=O)[C@H](N[C]1[CH][CH][CH][C](C)[CH]1)c2sc(Br)cc2 |
| SMILES | COC(=O)[C@@H](C1=[CH][CH]=C(S1)Br)N[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -3709.646758 |
| Thermal correction to Energy | 0.291481 |
| Thermal correction to Enthalpy | 0.292425 |
| Thermal correction to Gibbs energy | 0.222169 |
