| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)CCO)C)/C=N/Nc2[nH]nc(n2)SCC(=O)NNC(=O)c3ccccc3 |
| Molar mass | 457.16446 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89399 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.465263 |
| InChI | InChI=1/C19H23N9O3S/c1-12-15(13(2)28(27-12)8-9-29)10-20-24-18-21-19(26-25-18)32-11-16(30)22-23-17(31)14-6-4-3-5-7-14/h3-7,10,29H,8-9,11H2,1-2H3,(H,22,30)(H,23,31)(H2,21,24,25,26)/b20-10+/f/h22-25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1844.478442 |
| Input SMILES | OCCn1nc(c(c1C)/C=N/Nc1[nH]nc(n1)SCC(=O)NNC(=O)c1ccccc1)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C19H23N9O3S/c1-12-15(13(2)28(27-12)8-9-29)10-20-24-18-21-19(26-25-18)32-11-16(30)22-23-17(31)14-6-4-3-5-7-14/h3-7,10,29H,8-9,11H2,1-2H3,(H,22,30)(H,23,31)(H2,21,24,25,26)/b20-10+ |
| Total Energy | -1844.447872 |
| Entropy | 3.392353D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1844.446928 |
| Standard InChI Key | InChIKey=DWABNNSFGWBAMZ-KEBDBYFISA-N |
| Final Isomeric SMILES | C[C]1[N]N(CCO)[C](C)[C]1\C=N\N[C]2[N][C]([N]N2)SCC(=O)NNC(=O)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | OCC[N]1[N][C]([C]([C]1C)/C=N/N[C]1[N][C]([N]N1)SCC(=O)NNC(=O)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1844.548071 |
| Thermal correction to Energy | 0.495833 |
| Thermal correction to Enthalpy | 0.496778 |
| Thermal correction to Gibbs energy | 0.395635 |
