| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)n2c(nnc2SCC(=O)NNC(=C)c3cccc(c3)Br)c4ccc(cc4)Cl |
| Molar mass | 583.04444 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11631 |
| Number of basis functions | 609 |
| Zero Point Vibrational Energy | 0.48452 |
| InChI | InChI=1/C26H23BrClN5O2S/c1-3-35-23-13-11-22(12-14-23)33-25(18-7-9-21(28)10-8-18)31-32-26(33)36-16-24(34)30-29-17(2)19-5-4-6-20(27)15-19/h4-15,29H,2-3,16H2,1H3,(H,30,34)/f/h30H |
| Number of occupied orbitals | 149 |
| Energy at 0K | -4846.278525 |
| Input SMILES | CCOc1ccc(cc1)n1c(SCC(=O)NNC(=C)c2cccc(c2)Br)nnc1c1ccc(cc1)Cl |
| Number of orbitals | 609 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C26H23BrClN5O2S/c1-3-35-23-13-11-22(12-14-23)33-25(18-7-9-21(28)10-8-18)31-32-26(33)36-16-24(34)30-29-17(2)19-5-4-6-20(27)15-19/h4-15,29H,2-3,16H2,1H3,(H,30,34) |
| Total Energy | -4846.246693 |
| Entropy | 3.540936D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4846.245749 |
| Standard InChI Key | InChIKey=DQCIOVHSKHICAP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)N2[C]([N][N][C]2[C]3[CH][CH][C](Cl)[CH][CH]3)SCC(=O)NNC(=C)[C]4[CH][CH][CH][C](Br)[CH]4 |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[N@@]1[C]([N][N][C]1[C]1[CH][CH][C]([CH][CH]1)Cl)SCC(=O)NNC(=C)[C]1[CH][CH][CH][C]([CH]1)Br |
| Gibbs energy | -4846.351322 |
| Thermal correction to Energy | 0.516352 |
| Thermal correction to Enthalpy | 0.517296 |
| Thermal correction to Gibbs energy | 0.411723 |
