| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1C(=O)OCC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)[N+](=O)[O-])N4CCCC4 |
| Molar mass | 472.14166 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24636 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.487577 |
| InChI | InChI=1/C22H24N4O6S/c23-20(28)19-14-5-1-2-6-17(14)33-21(19)24-18(27)12-32-22(29)13-7-8-15(16(11-13)26(30)31)25-9-3-4-10-25/h7-8,11H,1-6,9-10,12H2,(H2,23,28)(H,24,27)/f/h24H,23H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1910.998016 |
| Input SMILES | O=C(Nc1sc2c(c1C(=O)N)CCCC2)COC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCC1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C22H24N4O6S/c23-20(28)19-14-5-1-2-6-17(14)33-21(19)24-18(27)12-32-22(29)13-7-8-15(16(11-13)26(30)31)25-9-3-4-10-25/h7-8,11H,1-6,9-10,12H2,(H2,23,28)(H,24,27) |
| Total Energy | -1910.969213 |
| Entropy | 3.203320D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1910.968269 |
| Standard InChI Key | InChIKey=VQPGJHBFZNEUQE-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)[C]1[C](NC(=O)COC(=O)[C]2[CH][CH][C]([C]([CH]2)N([O])[O])N3CCCC3)SC4=C1CCCC4 |
| SMILES | O=C(N[C]1SC2=[C]([C]1C(=O)N)CCCC2)COC(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])N1CCCC1 |
| Gibbs energy | -1911.063776 |
| Thermal correction to Energy | 0.51638 |
| Thermal correction to Enthalpy | 0.517324 |
| Thermal correction to Gibbs energy | 0.421817 |
