| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n2c(n1)nc(n2)SCC(=O)N[C@H](c3ccccc3)c4nccn4C)C)CC(=O)[O-] |
| Molar mass | 464.15048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15902 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.460253 |
| InChI | InChI=1/C22H22N7O3S/c1-13-16(11-18(31)32)14(2)29-21(24-13)26-22(27-29)33-12-17(30)25-19(15-7-5-4-6-8-15)20-23-9-10-28(20)3/h4-10,19H,11-12H2,1-3H3,(H,25,30)/t19-/m1/s1/f/h25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1848.756686 |
| Input SMILES | O=C(N[C@@H](c1nccn1C)c1ccccc1)CSc1nn2c(n1)nc(c(c2C)CC(=O)[O-])C |
| Number of orbitals | 543 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C22H22N7O3S/c1-13-16(11-18(31)32)14(2)29-21(24-13)26-22(27-29)33-12-17(30)25-19(15-7-5-4-6-8-15)20-23-9-10-28(20)3/h4-10,19H,11-12H2,1-3H3,(H,25,30)/t19-/m1/s1 |
| Total Energy | -1848.72781 |
| Entropy | 3.275901D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1848.726865 |
| Standard InChI Key | InChIKey=RBHMMFJDDGRNJG-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2[N][C]([N]N2C(=C1C[C]([O])[O])C)SCC(=O)N[C@H]([C]3[CH][CH][CH][CH][CH]3)[C]4[N]C=CN4C |
| SMILES | O=C(N[C@@H]([C]1[N][CH]=C[N]1C)[C]1[CH][CH][CH][CH][CH]1)CS[C]1[N][C]2[N][C]([C](=C(N2[N]1)C)C[C]([O])[O])C |
| Gibbs energy | -1848.824536 |
| Thermal correction to Energy | 0.489129 |
| Thermal correction to Enthalpy | 0.490073 |
| Thermal correction to Gibbs energy | 0.392403 |
