| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)/C=C/S(=O)(=O)NCC(=O)OCC(=O)NNC(=O)c2ccc(cc2)[N+](=O)[O-] |
| Molar mass | 476.10019 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.63384 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.430149 |
| InChI | InChI=1/C20H20N4O8S/c1-14-2-4-15(5-3-14)10-11-33(30,31)21-12-19(26)32-13-18(25)22-23-20(27)16-6-8-17(9-7-16)24(28)29/h2-11,21H,12-13H2,1H3,(H,22,25)(H,23,27)/b11-10+/f/h22-23H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1982.591818 |
| Input SMILES | O=C(NNC(=O)c1ccc(cc1)[N+](=O)[O-])COC(=O)CNS(=O)(=O)/C=C/c1ccc(cc1)C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C20H20N4O8S/c1-14-2-4-15(5-3-14)10-11-33(30,31)21-12-19(26)32-13-18(25)22-23-20(27)16-6-8-17(9-7-16)24(28)29/h2-11,21H,12-13H2,1H3,(H,22,25)(H,23,27)/b11-10+ |
| Total Energy | -1982.561334 |
| Entropy | 3.536441D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1982.56039 |
| Standard InChI Key | InChIKey=RUJUBZDSDXCTDC-ZHACJKMWSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)/C=C/[S](=O)(=O)NCC(=O)OCC(=O)NNC(=O)[C]2[CH][CH][C]([CH][CH]2)N([O])[O] |
| SMILES | O=C(NNC(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])COC(=O)CNS(=O)(=O)/C=C/[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1982.665829 |
| Thermal correction to Energy | 0.460633 |
| Thermal correction to Enthalpy | 0.461577 |
| Thermal correction to Gibbs energy | 0.356138 |
