| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cc([nH]2)c3nc(cs3)C(=O)NCCc4c[nH]c5c4cccc5 |
| Molar mass | 386.12013 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.46894 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.387597 |
| InChI | InChI=1/C22H18N4OS/c27-21(23-10-9-15-12-24-18-8-4-2-6-16(15)18)20-13-28-22(26-20)19-11-14-5-1-3-7-17(14)25-19/h1-8,11-13,24-25H,9-10H2,(H,23,27)/f/h23H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1533.400805 |
| Input SMILES | O=C(c1csc(n1)c1cc2c([nH]1)cccc2)NCCc1c[nH]c2c1cccc2 |
| Number of orbitals | 460 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C22H18N4OS/c27-21(23-10-9-15-12-24-18-8-4-2-6-16(15)18)20-13-28-22(26-20)19-11-14-5-1-3-7-17(14)25-19/h1-8,11-13,24-25H,9-10H2,(H,23,27) |
| Total Energy | -1533.379125 |
| Entropy | 2.632199D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1533.378181 |
| Standard InChI Key | InChIKey=JZEZXZVSHGPQRG-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(NCCC1=CN[C]2[CH][CH][CH][CH][C]12)c3csc(n3)C4=C[C]5[CH][CH][CH][CH][C]5N4 |
| SMILES | O=C(C1=[CH][S][C](=N1)C1=[CH][C]2[C]([CH][CH][CH][CH]2)N1)NCC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1533.45666 |
| Thermal correction to Energy | 0.409277 |
| Thermal correction to Enthalpy | 0.410221 |
| Thermal correction to Gibbs energy | 0.331742 |
