| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2cc(c(n2)c3cccs3)/C=c\4/c(=O)n5c(s4)nc(n5)[C@H]6COc7ccccc7O6 |
| Molar mass | 511.07728 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.53942 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.419556 |
| InChI | InChI=1/C26H17N5O3S2/c32-25-22(13-16-14-30(17-7-2-1-3-8-17)28-23(16)21-11-6-12-35-21)36-26-27-24(29-31(25)26)20-15-33-18-9-4-5-10-19(18)34-20/h1-14,20H,15H2/b22-13-/t20-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2285.8449 |
| Input SMILES | O=c1/c(=C/c2cn(nc2c2cccs2)c2ccccc2)/sc2n1nc(n2)[C@H]1COc2c(O1)cccc2 |
| Number of orbitals | 582 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C26H17N5O3S2/c32-25-22(13-16-14-30(17-7-2-1-3-8-17)28-23(16)21-11-6-12-35-21)36-26-27-24(29-31(25)26)20-15-33-18-9-4-5-10-19(18)34-20/h1-14,20H,15H2/b22-13-/t20-/m1/s1 |
| Total Energy | -2285.818363 |
| Entropy | 3.052893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2285.817419 |
| Standard InChI Key | InChIKey=SGPMVGFAVXFDLQ-ZWAQGKOVSA-N |
| Final Isomeric SMILES | O=C\1N2[N][C]([N][C]2SC1=C\[C]3[CH]N([N][C]3c4sccc4)[C]5[CH][CH][CH][CH][CH]5)[C@H]6CO[C]7[CH][CH][CH][CH][C]7O6 |
| SMILES | O=C1/C(=C/[C]2[CH][N@]([N][C]2C2=[CH][CH]=[CH]S2)[C]2[CH][CH][CH][CH][CH]2)/S[C]2[N][C]([N]N12)[C@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -2285.908441 |
| Thermal correction to Energy | 0.446093 |
| Thermal correction to Enthalpy | 0.447037 |
| Thermal correction to Gibbs energy | 0.356014 |
