| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1OCC(=O)[O-])[C@H]2Nc3ccccc3-c4c(nc(nn4)SCc5ccccc5)O2 |
| Molar mass | 501.12327 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.85723 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.466334 |
| InChI | InChI=1/C26H21N4O5S/c1-33-21-13-17(11-12-20(21)34-14-22(31)32)24-27-19-10-6-5-9-18(19)23-25(35-24)28-26(30-29-23)36-15-16-7-3-2-4-8-16/h2-13,24,27H,14-15H2,1H3/t24-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1985.92396 |
| Input SMILES | COc1cc(ccc1OCC(=O)[O-])[C@H]1Nc2ccccc2-c2c(O1)nc(SCc1ccccc1)nn2 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C26H21N4O5S/c1-33-21-13-17(11-12-20(21)34-14-22(31)32)24-27-19-10-6-5-9-18(19)23-25(35-24)28-26(30-29-23)36-15-16-7-3-2-4-8-16/h2-13,24,27H,14-15H2,1H3/t24-/m0/s1 |
| Total Energy | -1985.895071 |
| Entropy | 3.229683D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1985.894126 |
| Standard InChI Key | InChIKey=NRAOUCIGRSUQDO-DEOSSOPVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCC([O])=O)[C@H]2N[C]3[CH][CH][CH][CH][C]3[C]4[N][N][C]([N][C]4O2)SC[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]([O])=O)[C@H]1N[C]2[CH][CH][CH][CH][C]2[C]2[C]([N][C]([N][N]2)SC[C]2[CH][CH][CH][CH][CH]2)O1 |
| Gibbs energy | -1985.990419 |
| Thermal correction to Energy | 0.495223 |
| Thermal correction to Enthalpy | 0.496168 |
| Thermal correction to Gibbs energy | 0.399875 |
