| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1)O)/C=N/c2ccc(cc2)SSc3ccc(cc3)/N=C/c4c(cccc4)O |
| Molar mass | 456.09662 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86133 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.429509 |
| InChI | InChI=1/C26H20N2O2S2/c29-25-7-3-1-5-19(25)17-27-21-9-13-23(14-10-21)31-32-24-15-11-22(12-16-24)28-18-20-6-2-4-8-26(20)30/h1-18,29-30H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -2049.439846 |
| Input SMILES | Oc1ccccc1/C=N/c1ccc(cc1)SSc1ccc(cc1)/N=C/c1ccccc1O |
| Number of orbitals | 528 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C26H20N2O2S2/c29-25-7-3-1-5-19(25)17-27-21-9-13-23(14-10-21)31-32-24-15-11-22(12-16-24)28-18-20-6-2-4-8-26(20)30/h1-18,29-30H |
| Total Energy | -2049.414226 |
| Entropy | 2.987087D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2049.413282 |
| Standard InChI Key | InChIKey=WORJHOARZNZREI-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1C=N[C]2[CH][CH][C]([CH][CH]2)SS[C]3[CH][CH][C]([CH][CH]3)N=C[C]4[CH][CH][CH][CH][C]4O |
| SMILES | O[C]1[CH][CH][CH][CH][C]1/C=N/[C]1[CH][CH][C]([CH][CH]1)SS[C]1[CH][CH][C]([CH][CH]1)/N=C/[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -2049.502342 |
| Thermal correction to Energy | 0.455129 |
| Thermal correction to Enthalpy | 0.456073 |
| Thermal correction to Gibbs energy | 0.367013 |
