| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/N=N/c2c(cc3cc(ccc3c2O)NC(=O)CCCl)S(=O)(=O)[O-])S(=O)(=O)[O-] |
| Molar mass | 510.99109 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.99656 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.349588 |
| InChI | InChI=1/C19H14ClN3O8S2/c20-8-7-17(24)21-13-3-6-15-11(9-13)10-16(33(29,30)31)18(19(15)25)23-22-12-1-4-14(5-2-12)32(26,27)28/h1-6,9-10,25H,7-8H2,(H,21,24)/f/h21H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2743.968749 |
| Input SMILES | ClCCC(=O)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-] |
| Number of orbitals | 535 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C19H14ClN3O8S2/c20-8-7-17(24)21-13-3-6-15-11(9-13)10-16(33(29,30)31)18(19(15)25)23-22-12-1-4-14(5-2-12)32(26,27)28/h1-6,9-10,25H,7-8H2,(H,21,24) |
| Total Energy | -2743.941046 |
| Entropy | 3.178165D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2743.940102 |
| Standard InChI Key | InChIKey=AOSHOFOQGVMRNJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)N=N[C]2[C](O)[C]3[CH][CH][C]([CH][C]3C=C2[S]([O])([O])[O])NC(=O)CCCl |
| SMILES | ClCCC(=O)N[C]1[CH][CH][C]2[C]([CH]1)[CH]=[C]([C]([C]2O)/N=N/[C]1[CH][CH][C]([CH][CH]1)[S]([O])([O])[O])[S]([O])([O])[O] |
| Gibbs energy | -2744.034859 |
| Thermal correction to Energy | 0.377291 |
| Thermal correction to Enthalpy | 0.378235 |
| Thermal correction to Gibbs energy | 0.283478 |
