| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1CN2CC[NH2+]CC2=O)Br |
| Molar mass | 274.98537 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81889 |
| Number of basis functions | 253 |
| Zero Point Vibrational Energy | 0.227008 |
| InChI | InChI=1/C9H12BrN2OS/c10-8-2-1-7(14-8)6-12-4-3-11-5-9(12)13/h1-2H,3-6,11H2 |
| Number of occupied orbitals | 69 |
| Energy at 0K | -3498.495688 |
| Input SMILES | O=C1C[NH2+]CCN1Cc1ccc(s1)Br |
| Number of orbitals | 253 |
| Number of virtual orbitals | 184 |
| Standard InChI | InChI=1S/C9H12BrN2OS/c10-8-2-1-7(14-8)6-12-4-3-11-5-9(12)13/h1-2H,3-6,11H2 |
| Total Energy | -3498.483133 |
| Entropy | 1.871373D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3498.482189 |
| Standard InChI Key | InChIKey=NBEJOMNNMXDCRG-UHFFFAOYSA-N |
| Final Isomeric SMILES | Brc1sc(CN2CC[NH2]CC2=O)cc1 |
| SMILES | O=C1C[NH2]CCN1CC1=[CH][CH]=C(S1)Br |
| Gibbs energy | -3498.537984 |
| Thermal correction to Energy | 0.239563 |
| Thermal correction to Enthalpy | 0.240507 |
| Thermal correction to Gibbs energy | 0.184712 |
