| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1[O-])/C=c/2\c(=O)n3c(=NC(=C([C@@H]3c4ccccc4)C(=O)OCC)C)s2)[N+](=O)[O-] |
| Molar mass | 508.11785 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.23845 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.473572 |
| InChI | InChI=1/C25H22N3O7S/c1-4-34-18-13-17(28(32)33)11-16(22(18)29)12-19-23(30)27-21(15-9-7-6-8-10-15)20(24(31)35-5-2)14(3)26-25(27)36-19/h6-13,21H,4-5H2,1-3H3/t21-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2043.885047 |
| Input SMILES | CCOC(=O)C1=C(C)N=c2n([C@H]1c1ccccc1)c(=O)/c(=C\c1cc(cc(c1[O-])OCC)[N+](=O)[O-])/s2 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C25H22N3O7S/c1-4-34-18-13-17(28(32)33)11-16(22(18)29)12-19-23(30)27-21(15-9-7-6-8-10-15)20(24(31)35-5-2)14(3)26-25(27)36-19/h6-13,21H,4-5H2,1-3H3/t21-/m0/s1 |
| Total Energy | -2043.853695 |
| Entropy | 3.343753D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2043.852751 |
| Standard InChI Key | InChIKey=DYBCMLNZCXRFDF-NRFANRHFSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)[N][C]2S[C]([CH][C]3[CH][C](C=C(OCC)C3=O)N([O])[O])C(=O)N2[C@H]1[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCOC(=O)C1=[C]([N][C]2N([C@H]1[C]1[CH][CH][CH][CH][CH]1)C(=O)[C]([CH][C]1[CH][C]([CH]=C([C]1=O)OCC)[N]([O])[O])S2)C |
| Gibbs energy | -2043.952445 |
| Thermal correction to Energy | 0.504924 |
| Thermal correction to Enthalpy | 0.505868 |
| Thermal correction to Gibbs energy | 0.406174 |
