| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1Nc2nc(nc(n2)N)COC(=O)CNS(=O)(=O)/C=C/c3ccccc3 |
| Molar mass | 454.14233 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53181 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.454305 |
| InChI | InChI=1/C21H22N6O4S/c1-15-7-5-6-10-17(15)24-21-26-18(25-20(22)27-21)14-31-19(28)13-23-32(29,30)12-11-16-8-3-2-4-9-16/h2-12,23H,13-14H2,1H3,(H3,22,24,25,26,27)/b12-11+/f/h24H,22H2 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1831.230211 |
| Input SMILES | O=C(CNS(=O)(=O)/C=C/c1ccccc1)OCc1nc(N)nc(n1)Nc1ccccc1C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C21H22N6O4S/c1-15-7-5-6-10-17(15)24-21-26-18(25-20(22)27-21)14-31-19(28)13-23-32(29,30)12-11-16-8-3-2-4-9-16/h2-12,23H,13-14H2,1H3,(H3,22,24,25,26,27)/b12-11+ |
| Total Energy | -1831.201776 |
| Entropy | 3.305517D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1831.200832 |
| Standard InChI Key | InChIKey=OYZMVGBEYLFGOK-VAWYXSNFSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N[C]2[N][C](N)[N][C](COC(=O)CN[S](=O)(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)[N]2 |
| SMILES | O=C(CNS(=O)(=O)/C=C/[C]1[CH][CH][CH][CH][CH]1)OC[C]1[N][C]([NH2])[N][C]([N]1)N[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1831.299386 |
| Thermal correction to Energy | 0.48274 |
| Thermal correction to Enthalpy | 0.483684 |
| Thermal correction to Gibbs energy | 0.385129 |
