| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]([C@@H](c1cc(cs1)Br)N2CCN(CC2)CCO)[NH3+] |
| Molar mass | 348.07452 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.82407 |
| Number of basis functions | 350 |
| Zero Point Vibrational Energy | 0.392525 |
| InChI | InChI=1/C13H23BrN3OS/c1-10(15)13(12-8-11(14)9-19-12)17-4-2-16(3-5-17)6-7-18/h8-10,13,18H,2-7H2,1,15H3/t10-,13-/m0/s1 |
| Number of occupied orbitals | 90 |
| Energy at 0K | -3710.626784 |
| Input SMILES | OCCN1CCN(CC1)[C@@H]([C@@H]([NH3+])C)c1scc(c1)Br |
| Number of orbitals | 350 |
| Number of virtual orbitals | 260 |
| Standard InChI | InChI=1S/C13H23BrN3OS/c1-10(15)13(12-8-11(14)9-19-12)17-4-2-16(3-5-17)6-7-18/h8-10,13,18H,2-7H2,1,15H3/t10-,13-/m0/s1 |
| Total Energy | -3710.607729 |
| Entropy | 2.340902D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3710.606785 |
| Standard InChI Key | InChIKey=ZTSUTNZUGXKVGJ-GWCFXTLKSA-N |
| Final Isomeric SMILES | C[C@H]([NH3])[C@H](N1CCN(CCO)CC1)c2scc(Br)c2 |
| SMILES | OCCN1CCN(CC1)[C@H](C1=[CH][C](=CS1)Br)[C@@H]([NH3])C |
| Gibbs energy | -3710.676579 |
| Thermal correction to Energy | 0.41158 |
| Thermal correction to Enthalpy | 0.412524 |
| Thermal correction to Gibbs energy | 0.34273 |
