| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NNC(=O)c3ccc(cc3)[N+](=O)[O-] |
| Molar mass | 482.07186 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.98132 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.407861 |
| InChI | InChI=1/C22H18N4O5S2/c27-19(23-24-20(28)16-9-11-17(12-10-16)26(30)31)13-14-25-21(29)18(33-22(25)32)8-4-7-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,27)(H,24,28)/b7-4+,18-8-/f/h23-24H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2230.201144 |
| Input SMILES | O=C(NNC(=O)c1ccc(cc1)[N+](=O)[O-])CCN1C(=S)S/C(=C\C=C\c2ccccc2)/C1=O |
| Number of orbitals | 539 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H18N4O5S2/c27-19(23-24-20(28)16-9-11-17(12-10-16)26(30)31)13-14-25-21(29)18(33-22(25)32)8-4-7-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,27)(H,24,28)/b7-4+,18-8- |
| Total Energy | -2230.172706 |
| Entropy | 3.318028D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2230.171762 |
| Standard InChI Key | InChIKey=VYBIUSBWAOQLDT-DFBITEFZSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)C(=O)NNC(=O)CCN2C(=S)S\C(=C/C=C/[C]3[CH][CH][CH][CH][CH]3)C2=O |
| SMILES | O=C(NNC(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])CCN1C(=S)S/C(=C\C=C\[C]2[CH][CH][CH][CH][CH]2)/C1=O |
| Gibbs energy | -2230.270689 |
| Thermal correction to Energy | 0.4363 |
| Thermal correction to Enthalpy | 0.437244 |
| Thermal correction to Gibbs energy | 0.338317 |
