| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)/C=N/Nc2[nH]nc(n2)SCC(=O)Nc3ccc4c(c3)OCCO4)O |
| Molar mass | 456.12159 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.26977 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.43019 |
| InChI | InChI=1/C20H20N6O5S/c1-29-14-3-4-15(27)12(8-14)10-21-24-19-23-20(26-25-19)32-11-18(28)22-13-2-5-16-17(9-13)31-7-6-30-16/h2-5,8-10,27H,6-7,11H2,1H3,(H,22,28)(H2,23,24,25,26)/b21-10+/f/h22,24-25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1867.019631 |
| Input SMILES | COc1ccc(c(c1)/C=N/Nc1[nH]nc(n1)SCC(=O)Nc1ccc2c(c1)OCCO2)O |
| Number of orbitals | 524 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C20H20N6O5S/c1-29-14-3-4-15(27)12(8-14)10-21-24-19-23-20(26-25-19)32-11-18(28)22-13-2-5-16-17(9-13)31-7-6-30-16/h2-5,8-10,27H,6-7,11H2,1H3,(H,22,28)(H2,23,24,25,26)/b21-10+ |
| Total Energy | -1866.992049 |
| Entropy | 3.143485D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1866.991104 |
| Standard InChI Key | InChIKey=KZOBHOVMKMSSLR-UFFVCSGVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](O)[C]([CH]1)\C=N\N[C]2[N][C]([N]N2)SCC(=O)N[C]3[CH][CH][C]4OCCO[C]4[CH]3 |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)/C=N/N[C]1[N][C]([N]N1)SCC(=O)N[C]1[CH][CH][C]2[C]([CH]1)OCCO2)O |
| Gibbs energy | -1867.084827 |
| Thermal correction to Energy | 0.457773 |
| Thermal correction to Enthalpy | 0.458717 |
| Thermal correction to Gibbs energy | 0.364994 |
