| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(scn1)CCO[C@@H](C[NH3+])c2cccc(c2)Br |
| Molar mass | 341.03232 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0442 |
| Number of basis functions | 340 |
| Zero Point Vibrational Energy | 0.328577 |
| InChI | InChI=1/C14H18BrN2OS/c1-10-14(19-9-17-10)5-6-18-13(8-16)11-3-2-4-12(15)7-11/h2-4,7,9,13H,5-6,8H2,1,16H3/t13-/m0/s1 |
| Number of occupied orbitals | 87 |
| Energy at 0K | -3691.240833 |
| Input SMILES | [NH3+]C[C@@H](c1cccc(c1)Br)OCCc1scnc1C |
| Number of orbitals | 340 |
| Number of virtual orbitals | 253 |
| Standard InChI | InChI=1S/C14H18BrN2OS/c1-10-14(19-9-17-10)5-6-18-13(8-16)11-3-2-4-12(15)7-11/h2-4,7,9,13H,5-6,8H2,1,16H3/t13-/m0/s1 |
| Total Energy | -3691.222409 |
| Entropy | 2.381519D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3691.221465 |
| Standard InChI Key | InChIKey=OKUXLPHOBIWDFB-ZDUSSCGKSA-N |
| Final Isomeric SMILES | Cc1ncsc1CCO[C@@H](C[NH3])[C]2[CH][CH][CH][C](Br)[CH]2 |
| SMILES | [NH3]C[C@@H]([C]1[CH][CH][CH][C]([CH]1)Br)OCCC1=[C]([N]=[CH]S1)C |
| Gibbs energy | -3691.29247 |
| Thermal correction to Energy | 0.347001 |
| Thermal correction to Enthalpy | 0.347945 |
| Thermal correction to Gibbs energy | 0.276941 |
