| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CN2CCSc3c2cc(cc3)N)Br |
| Molar mass | 334.01393 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51167 |
| Number of basis functions | 334 |
| Zero Point Vibrational Energy | 0.291557 |
| InChI | InChI=1/C15H15BrN2S/c16-12-3-1-11(2-4-12)10-18-7-8-19-15-6-5-13(17)9-14(15)18/h1-6,9H,7-8,10,17H2 |
| Number of occupied orbitals | 85 |
| Energy at 0K | -3652.755211 |
| Input SMILES | Brc1ccc(cc1)CN1CCSc2c1cc(N)cc2 |
| Number of orbitals | 334 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C15H15BrN2S/c16-12-3-1-11(2-4-12)10-18-7-8-19-15-6-5-13(17)9-14(15)18/h1-6,9H,7-8,10,17H2 |
| Total Energy | -3652.739227 |
| Entropy | 2.123998D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3652.738283 |
| Standard InChI Key | InChIKey=PEAALTFEQKZBQX-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][C]2SCCN(C[C]3[CH][CH][C](Br)[CH][CH]3)[C]2[CH]1 |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)CN1CCS[C]2[C]1[CH][C]([CH][CH]2)N |
| Gibbs energy | -3652.80161 |
| Thermal correction to Energy | 0.307542 |
| Thermal correction to Enthalpy | 0.308486 |
| Thermal correction to Gibbs energy | 0.245158 |
