| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)/C=N/Nc2[nH]nc(n2)SCC(=O)NNc3ccc(cc3)Cl |
| Molar mass | 491.11425 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60174 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.454146 |
| InChI | InChI=1/C20H22ClN7O4S/c1-30-15-8-12(9-16(31-2)18(15)32-3)10-22-26-19-23-20(28-27-19)33-11-17(29)25-24-14-6-4-13(21)5-7-14/h4-10,24H,11H2,1-3H3,(H,25,29)(H2,23,26,27,28)/b22-10+/f/h25-27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2307.171481 |
| Input SMILES | COc1cc(/C=N/Nc2[nH]nc(n2)SCC(=O)NNc2ccc(cc2)Cl)cc(c1OC)OC |
| Number of orbitals | 547 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C20H22ClN7O4S/c1-30-15-8-12(9-16(31-2)18(15)32-3)10-22-26-19-23-20(28-27-19)33-11-17(29)25-24-14-6-4-13(21)5-7-14/h4-10,24H,11H2,1-3H3,(H,25,29)(H2,23,26,27,28)/b22-10+ |
| Total Energy | -2307.140079 |
| Entropy | 3.477545D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2307.139135 |
| Standard InChI Key | InChIKey=QMXXSIIWEVBECC-LSHDLFTRSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)\C=N\N[C]2[N][C]([N]N2)SCC(=O)NN[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC)OC)/C=N/N[C]1[N][C]([N]N1)SCC(=O)NN[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2307.242818 |
| Thermal correction to Energy | 0.485548 |
| Thermal correction to Enthalpy | 0.486492 |
| Thermal correction to Gibbs energy | 0.382808 |
