| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc4nccc(n4)c5ccc6c(c5)OCO6 |
| Molar mass | 488.08243 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50868 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.436815 |
| InChI | InChI=1/C21H20N4O6S2/c26-33(27,18-2-1-7-32-18)25-15-10-29-19-14(9-28-20(15)19)24-21-22-6-5-13(23-21)12-3-4-16-17(8-12)31-11-30-16/h1-8,14-15,19-20,25H,9-11H2,(H,22,23,24)/t14-,15-,19+,20+/m0/s1/f/h24H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2268.314775 |
| Input SMILES | O=S(=O)(c1cccs1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1ccc2c(c1)OCO2 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C21H20N4O6S2/c26-33(27,18-2-1-7-32-18)25-15-10-29-19-14(9-28-20(15)19)24-21-22-6-5-13(23-21)12-3-4-16-17(8-12)31-11-30-16/h1-8,14-15,19-20,25H,9-11H2,(H,22,23,24)/t14-,15-,19+,20+/m0/s1 |
| Total Energy | -2268.288483 |
| Entropy | 3.064531D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2268.287539 |
| Standard InChI Key | InChIKey=BIOIYAUGDMYXDT-IQGAEYHTSA-N |
| Final Isomeric SMILES | O=[S](=O)(N[C@H]1CO[C@@H]2[C@H](CO[C@H]12)N[C]3[N][CH][CH][C]([N]3)[C]4[CH][CH][C]5OCO[C]5[CH]4)c6sccc6 |
| SMILES | O=S(=O)(C1=[CH][CH]=[CH]S1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N[C]1[N][CH][CH][C]([N]1)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -2268.378908 |
| Thermal correction to Energy | 0.463107 |
| Thermal correction to Enthalpy | 0.464051 |
| Thermal correction to Gibbs energy | 0.372682 |
