| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)c2ccc3c(c2)nc(cn3)C(=C(/C(=N/c4nc5ccccc5s4)/[O-])[O-])[N+](=O)[O-] |
| Molar mass | 495.06374 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.18511 |
| Number of basis functions | 570 |
| Zero Point Vibrational Energy | 0.364927 |
| InChI | InChI=1/C25H14N5O5S/c31-22(14-6-2-1-3-7-14)15-10-11-16-18(12-15)27-19(13-26-16)21(30(34)35)23(32)24(33)29-25-28-17-8-4-5-9-20(17)36-25/h1-13,21H/t21-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1997.883262 |
| Input SMILES | [O-][N+](=O)C(=C(/C(=N/c1nc2c(s1)cccc2)/[O-])[O-])c1cnc2c(n1)cc(cc2)C(=O)c1ccccc1 |
| Number of orbitals | 570 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C25H14N5O5S/c31-22(14-6-2-1-3-7-14)15-10-11-16-18(12-15)27-19(13-26-16)21(30(34)35)23(32)24(33)29-25-28-17-8-4-5-9-20(17)36-25/h1-13,21H/t21-/m0/s1 |
| Total Energy | -1997.856809 |
| Entropy | 3.004461D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1997.855865 |
| Standard InChI Key | InChIKey=BLFWASGUZNXWDW-NRFANRHFSA-N |
| Final Isomeric SMILES | [O]N([O])[C@@H]([C]1[N][C]2[CH][C]([CH][CH][C]2N=C1)C(=O)[C]3[CH][CH][CH][CH][CH]3)C(=O)C(=O)[N][C]4[N][C]5[CH][CH][CH][CH][C]5S4 |
| SMILES | O=[C]([N][C]1[N][C]2[C]([CH][CH][CH][CH]2)S1)C(=O)[C@H]([C]1[CH]=[N][C]2[C]([N]1)[CH][C]([CH][CH]2)C(=O)[C]1[CH][CH][CH][CH][CH]1)[N]([O])[O] |
| Gibbs energy | -1997.945443 |
| Thermal correction to Energy | 0.39138 |
| Thermal correction to Enthalpy | 0.392325 |
| Thermal correction to Gibbs energy | 0.302747 |
