| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccn2c(c1)nc(c(c2=O)/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)[O-])N4CCOCC4 |
| Molar mass | 489.12664 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.91437 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.494246 |
| InChI | InChI=1/C22H26N4O5S2/c27-18(28)7-2-1-4-9-26-21(30)16(33-22(26)32)14-15-19(24-10-12-31-13-11-24)23-17-6-3-5-8-25(17)20(15)29/h3,5-6,8,14,25,32H,1-2,4,7,9-13H2,(H,23,29)/b16-14-/f/h23H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2234.173583 |
| Input SMILES | [O-]C(=O)CCCCCN1C(=S)S/C(=C\c2c(nc3n(c2=O)cccc3)N2CCOCC2)/C1=O |
| Number of orbitals | 553 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H26N4O5S2/c27-18(28)7-2-1-4-9-26-21(30)16(33-22(26)32)14-15-19(24-10-12-31-13-11-24)23-17-6-3-5-8-25(17)20(15)29/h3,5-6,8,14,25,32H,1-2,4,7,9-13H2,(H,23,29)/b16-14- |
| Total Energy | -2234.143924 |
| Entropy | 3.302230D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2234.14298 |
| Standard InChI Key | InChIKey=RLGQUUSGUJGBIW-PEZBUJJGSA-N |
| Final Isomeric SMILES | [O][C]([O])CCCCCN1[C](S)S\C(=C/[C]2[C](N[C]3[CH][CH]C=C[NH]3C2=O)N4CCOCC4)C1=O |
| SMILES | [O][C]([O])CCCCC[N]1[C](S)S/C(=C\[C]2[C](N[C]3[CH][CH][CH]=C[NH]3[C]2=O)N2CCOCC2)/C1=O |
| Gibbs energy | -2234.241436 |
| Thermal correction to Energy | 0.523905 |
| Thermal correction to Enthalpy | 0.524849 |
| Thermal correction to Gibbs energy | 0.426393 |
