| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2cc(c(s2)C(=O)N/N=C/c3ccccc3OCC(=O)[O-])N |
| Molar mass | 394.08615 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7835 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.35563 |
| InChI | InChI=1/C20H16N3O4S/c21-15-10-17(13-6-2-1-3-7-13)28-19(15)20(26)23-22-11-14-8-4-5-9-16(14)27-12-18(24)25/h1-11H,12,21H2,(H,23,26)/b22-11+/f/h23H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1626.645534 |
| Input SMILES | [O-]C(=O)COc1ccccc1/C=N/NC(=O)c1sc(cc1N)c1ccccc1 |
| Number of orbitals | 456 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C20H16N3O4S/c21-15-10-17(13-6-2-1-3-7-13)28-19(15)20(26)23-22-11-14-8-4-5-9-16(14)27-12-18(24)25/h1-11H,12,21H2,(H,23,26)/b22-11+ |
| Total Energy | -1626.622247 |
| Entropy | 2.756331D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1626.621302 |
| Standard InChI Key | InChIKey=FJUMFAIFRURYQM-SSDVNMTOSA-N |
| Final Isomeric SMILES | N[C]1C=C(S[C]1C(=O)N/N=C/[C]2[CH][CH][CH][CH][C]2OC[C]([O])[O])[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | [O][C]([O])CO[C]1[CH][CH][CH][CH][C]1/C=N/NC(=O)[C]1[C]([CH]=[C](S1)[C]1[CH][CH][CH][CH][CH]1)N |
| Gibbs energy | -1626.703482 |
| Thermal correction to Energy | 0.378917 |
| Thermal correction to Enthalpy | 0.379861 |
| Thermal correction to Gibbs energy | 0.297682 |
