| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1O)O)C=Nc2nnc(s2)SSc3nnc(s3)/N=C\c4ccc(cc4O)O |
| Molar mass | 503.98029 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.61751 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.318096 |
| InChI | InChI=1/C18H12N6O4S4/c25-11-3-1-9(13(27)5-11)7-19-15-21-23-17(29-15)31-32-18-24-22-16(30-18)20-8-10-2-4-12(26)6-14(10)28/h1-8,25-28H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2904.383237 |
| Input SMILES | Oc1ccc(c(c1)O)C=Nc1nnc(s1)SSc1nnc(s1)/N=C\c1ccc(cc1O)O |
| Number of orbitals | 520 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C18H12N6O4S4/c25-11-3-1-9(13(27)5-11)7-19-15-21-23-17(29-15)31-32-18-24-22-16(30-18)20-8-10-2-4-12(26)6-14(10)28/h1-8,25-28H |
| Total Energy | -2904.356255 |
| Entropy | 3.184572D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2904.355311 |
| Standard InChI Key | InChIKey=SUVOWFHIHWDSRY-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][C]([CH][N][C]2[N]N=C(SSC3=N[N][C]([N][CH][C]4[CH][CH][C](O)[CH][C]4O)S3)S2)[C](O)[CH]1 |
| SMILES | O[C]1[CH][CH][C]([C]([CH]1)O)[CH][N][C]1[N][N]=C(S1)SSC1=[N][N][C](S1)[N][CH][C]1[CH][CH][C]([CH][C]1O)O |
| Gibbs energy | -2904.450259 |
| Thermal correction to Energy | 0.345078 |
| Thermal correction to Enthalpy | 0.346022 |
| Thermal correction to Gibbs energy | 0.251074 |
