| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)c2nnc(o2)SCC(=O)Nc3ccccc3O)Br |
| Molar mass | 404.97827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6178 |
| Number of basis functions | 403 |
| Zero Point Vibrational Energy | 0.279803 |
| InChI | InChI=1/C16H12BrN3O3S/c17-11-6-2-1-5-10(11)15-19-20-16(23-15)24-9-14(22)18-12-7-3-4-8-13(12)21/h1-8,21H,9H2,(H,18,22)/f/h18H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -3967.914244 |
| Input SMILES | O=C(Nc1ccccc1O)CSc1nnc(o1)c1ccccc1Br |
| Number of orbitals | 403 |
| Number of virtual orbitals | 301 |
| Standard InChI | InChI=1S/C16H12BrN3O3S/c17-11-6-2-1-5-10(11)15-19-20-16(23-15)24-9-14(22)18-12-7-3-4-8-13(12)21/h1-8,21H,9H2,(H,18,22) |
| Total Energy | -3967.89399 |
| Entropy | 2.569445D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3967.893045 |
| Standard InChI Key | InChIKey=CRYFWLFAPJVIQD-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1NC(=O)CSc2oc(nn2)[C]3[CH][CH][CH][CH][C]3Br |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1O)CSc1nnc(o1)[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -3967.969653 |
| Thermal correction to Energy | 0.300057 |
| Thermal correction to Enthalpy | 0.301001 |
| Thermal correction to Gibbs energy | 0.224393 |
