| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=C\c1ccccc1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)NNC(=O)c3cccc(c3)[N+](=O)[O-] |
| Molar mass | 482.07186 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.35057 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.407531 |
| InChI | InChI=1/C22H18N4O5S2/c1-14(10-15-6-3-2-4-7-15)11-18-21(29)25(22(32)33-18)13-19(27)23-24-20(28)16-8-5-9-17(12-16)26(30)31/h2-12H,13H2,1H3,(H,23,27)(H,24,28)/b14-10+,18-11-/f/h23-24H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2230.190871 |
| Input SMILES | O=C(CN1C(=S)S/C(=C\C(=C\c2ccccc2)\C)/C1=O)NNC(=O)c1cccc(c1)[N+](=O)[O-] |
| Number of orbitals | 539 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H18N4O5S2/c1-14(10-15-6-3-2-4-7-15)11-18-21(29)25(22(32)33-18)13-19(27)23-24-20(28)16-8-5-9-17(12-16)26(30)31/h2-12H,13H2,1H3,(H,23,27)(H,24,28)/b14-10+,18-11- |
| Total Energy | -2230.162619 |
| Entropy | 3.207446D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2230.161675 |
| Standard InChI Key | InChIKey=YRKJBTPFGJJDSU-RZTVDGLLSA-N |
| Final Isomeric SMILES | CC(=C/[C]1[CH][CH][CH][CH][CH]1)\C=C2/SC(=S)N(CC(=O)NNC(=O)[C]3[CH][CH][CH][C]([CH]3)N([O])[O])C2=O |
| SMILES | O=C(CN1C(=S)S/C(=C\C(=C\[C]2[CH][CH][CH][CH][CH]2)\C)/C1=O)NNC(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -2230.257305 |
| Thermal correction to Energy | 0.435783 |
| Thermal correction to Enthalpy | 0.436727 |
| Thermal correction to Gibbs energy | 0.341097 |
