| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1c2c(c(n(n2)c3nc(cs3)c4ccccc4)c5ccccc5OC)Br |
| Molar mass | 517.04596 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56229 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.434961 |
| InChI | InChI=1/C26H20BrN3O2S/c1-31-21-14-8-6-12-18(21)24-23(27)25(19-13-7-9-15-22(19)32-2)30(29-24)26-28-20(16-33-26)17-10-4-3-5-11-17/h3-16H,1-2H3 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -4276.203522 |
| Input SMILES | COc1ccccc1c1c(Br)c(nn1c1scc(n1)c1ccccc1)c1ccccc1OC |
| Number of orbitals | 554 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C26H20BrN3O2S/c1-31-21-14-8-6-12-18(21)24-23(27)25(19-13-7-9-15-22(19)32-2)30(29-24)26-28-20(16-33-26)17-10-4-3-5-11-17/h3-16H,1-2H3 |
| Total Energy | -4276.176388 |
| Entropy | 3.053429D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4276.175443 |
| Standard InChI Key | InChIKey=HTZOEDCYWVSHAE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C]2[N]N([C]([C]2Br)[C]3[CH][CH][CH][CH][C]3OC)c4scc(n4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C]1[C]([C]([N][N]1[C]1SC=[C]([N]=1)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1OC)Br |
| Gibbs energy | -4276.266481 |
| Thermal correction to Energy | 0.462096 |
| Thermal correction to Enthalpy | 0.46304 |
| Thermal correction to Gibbs energy | 0.372002 |
