| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)N2C(=O)CSC23CCN(CC3)C(=O)c4ccc(cc4)Br |
| Molar mass | 460.04563 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30515 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.418836 |
| InChI | InChI=1/C21H21BrN2O3S/c1-27-18-8-6-17(7-9-18)24-19(25)14-28-21(24)10-12-23(13-11-21)20(26)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -4107.943652 |
| Input SMILES | COc1ccc(cc1)N1C(=O)CSC21CCN(CC2)C(=O)c1ccc(cc1)Br |
| Number of orbitals | 481 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C21H21BrN2O3S/c1-27-18-8-6-17(7-9-18)24-19(25)14-28-21(24)10-12-23(13-11-21)20(26)15-2-4-16(22)5-3-15/h2-9H,10-14H2,1H3 |
| Total Energy | -4107.920151 |
| Entropy | 2.732249D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4107.919207 |
| Standard InChI Key | InChIKey=SNCBHDAGYIUPOU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2C(=O)CSC23CCN(CC3)C(=O)[C]4[CH][CH][C](Br)[CH][CH]4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N1C(=O)CS[C@@]21CCN(CC2)C(=O)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -4108.000669 |
| Thermal correction to Energy | 0.442337 |
| Thermal correction to Enthalpy | 0.443281 |
| Thermal correction to Gibbs energy | 0.36182 |
