| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc([nH]c1)[C@@H]2CCCN2C(=O)c3cc(c(s3)Br)Br |
| Molar mass | 401.90371 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78486 |
| Number of basis functions | 343 |
| Zero Point Vibrational Energy | 0.24856 |
| InChI | InChI=1/C13H12Br2N2OS/c14-8-7-11(19-12(8)15)13(18)17-6-2-4-10(17)9-3-1-5-16-9/h1,3,5,7,10,16H,2,4,6H2/t10-/m0/s1 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -6220.045544 |
| Input SMILES | O=C(N1CCC[C@H]1c1[nH]ccc1)c1sc(c(c1)Br)Br |
| Number of orbitals | 343 |
| Number of virtual orbitals | 244 |
| Standard InChI | InChI=1S/C13H12Br2N2OS/c14-8-7-11(19-12(8)15)13(18)17-6-2-4-10(17)9-3-1-5-16-9/h1,3,5,7,10,16H,2,4,6H2/t10-/m0/s1 |
| Total Energy | -6220.028647 |
| Entropy | 2.252222D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -6220.027703 |
| Standard InChI Key | InChIKey=MMLCKHIWAUTBQJ-JTQLQIEISA-N |
| Final Isomeric SMILES | Brc1sc(cc1Br)C(=O)N2CCC[C@H]2c3[nH]ccc3 |
| SMILES | O=C(N1CCC[C@H]1C1=[CH][CH]=CN1)C1=[CH][C](=C(S1)Br)Br |
| Gibbs energy | -6220.094853 |
| Thermal correction to Energy | 0.265458 |
| Thermal correction to Enthalpy | 0.266402 |
| Thermal correction to Gibbs energy | 0.199252 |
