| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CN2c3ccsc3C(=O)/C(=C/Nc4ccc(cc4)Br)/S2(=O)=O |
| Molar mass | 487.9864 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14623 |
| Number of basis functions | 492 |
| Zero Point Vibrational Energy | 0.369001 |
| InChI | InChI=1/C21H17BrN2O3S2/c1-14-2-4-15(5-3-14)13-24-18-10-11-28-21(18)20(25)19(29(24,26)27)12-23-17-8-6-16(22)7-9-17/h2-12,23H,13H2,1H3 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -4503.072285 |
| Input SMILES | Cc1ccc(cc1)CN1c2ccsc2C(=O)/C(=C/Nc2ccc(cc2)Br)/S1(=O)=O |
| Number of orbitals | 492 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C21H17BrN2O3S2/c1-14-2-4-15(5-3-14)13-24-18-10-11-28-21(18)20(25)19(29(24,26)27)12-23-17-8-6-16(22)7-9-17/h2-12,23H,13H2,1H3 |
| Total Energy | -4503.048001 |
| Entropy | 2.870535D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4503.047057 |
| Standard InChI Key | InChIKey=SKNLVDICIVPKRA-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN2c3ccsc3C(=O)[C]([CH]N[C]4[CH][CH][C](Br)[CH][CH]4)[S]2([O])=O |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN1[C]2[CH]=[CH]SC=2C(=O)[C]([CH][NH][C]2[CH][CH][C]([CH][CH]2)Br)[S@@]1(=O)[O] |
| Gibbs energy | -4503.132642 |
| Thermal correction to Energy | 0.393284 |
| Thermal correction to Enthalpy | 0.394228 |
| Thermal correction to Gibbs energy | 0.308643 |
