| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)Sc2c3c(nc(n2)[O-])n(cn3)[C@H]4[C@@H]([C@@H]([C@@H](O4)COC(=O)C)OC(=O)C)OC(=O)C |
| Molar mass | 515.12366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.87711 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.484583 |
| InChI | InChI=1/C23H23N4O8S/c1-11-5-7-15(8-6-11)36-21-17-20(25-23(31)26-21)27(10-24-17)22-19(34-14(4)30)18(33-13(3)29)16(35-22)9-32-12(2)28/h5-8,10,16,18-19,22H,9H2,1-4H3/t16-,18+,19+,22+/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2098.198177 |
| Input SMILES | CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H](O[C@H]1n1cnc2c1nc([O-])nc2Sc1ccc(cc1)C)COC(=O)C |
| Number of orbitals | 590 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C23H23N4O8S/c1-11-5-7-15(8-6-11)36-21-17-20(25-23(31)26-21)27(10-24-17)22-19(34-14(4)30)18(33-13(3)29)16(35-22)9-32-12(2)28/h5-8,10,16,18-19,22H,9H2,1-4H3/t16-,18+,19+,22+/m0/s1 |
| Total Energy | -2098.165409 |
| Entropy | 3.542680D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2098.164465 |
| Standard InChI Key | InChIKey=ADSCCUUAYHZQAJ-OSGXGRJZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)S[C]2[N]C(=O)[N][C]3[C]2N=CN3[C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O |
| SMILES | CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H](O[C@H]1N1C=N[C]2[C]1[N][C](=O)[N][C]2S[C]1[CH][CH][C]([CH][CH]1)C)COC(=O)C |
| Gibbs energy | -2098.27009 |
| Thermal correction to Energy | 0.517351 |
| Thermal correction to Enthalpy | 0.518296 |
| Thermal correction to Gibbs energy | 0.41267 |
