| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N2C[N-]S(=O)(=O)c3c2cc(c(c3)S(=O)(=O)N)Cl |
| Molar mass | 502.97342 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.23411 |
| Number of basis functions | 516 |
| Zero Point Vibrational Energy | 0.318189 |
| InChI | InChI=1/C16H12ClN4O9S2/c1-30-16(23)9-2-8(3-10(4-9)21(24)25)15(22)20-7-19-32(28,29)14-6-13(31(18,26)27)11(17)5-12(14)20/h2-6H,7H2,1H3,(H2,18,26,27)/f/h18H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2758.403568 |
| Input SMILES | COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N1C[N-]S(=O)(=O)c2c1cc(Cl)c(c2)S(=O)(=O)N |
| Number of orbitals | 516 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C16H12ClN4O9S2/c1-30-16(23)9-2-8(3-10(4-9)21(24)25)15(22)20-7-19-32(28,29)14-6-13(31(18,26)27)11(17)5-12(14)20/h2-6H,7H2,1H3,(H2,18,26,27) |
| Total Energy | -2758.376263 |
| Entropy | 3.018581D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2758.375318 |
| Standard InChI Key | InChIKey=BVDVXBBZKKKWNR-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)N2C[N][S]([O])(=O)[C]3[CH][C]([C](Cl)[CH][C]23)[S](N)(=O)=O)N([O])[O] |
| SMILES | COC(=O)[C]1[CH][C]([CH][C]([CH]1)[N]([O])[O])C(=O)N1C[N][S@@](=O)([O])[C]2[C]1[CH][C]([C]([CH]2)S(=O)(=O)N)Cl |
| Gibbs energy | -2758.465317 |
| Thermal correction to Energy | 0.345494 |
| Thermal correction to Enthalpy | 0.346439 |
| Thermal correction to Gibbs energy | 0.25644 |
