| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1NC(=O)/C=C/c2ccc(o2)c3cc(cc(c3)Cl)Cl)[N+](=O)[O-])N4CCOCC4 |
| Molar mass | 487.07018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.38268 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.422606 |
| InChI | InChI=1/C23H19Cl2N3O5/c24-16-11-15(12-17(25)13-16)22-5-2-19(33-22)3-6-23(29)26-18-1-4-20(21(14-18)28(30)31)27-7-9-32-10-8-27/h1-6,11-14H,7-10H2,(H,26,29)/b6-3+/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2338.080964 |
| Input SMILES | O=C(Nc1ccc(c(c1)[N+](=O)[O-])N1CCOCC1)/C=C/c1ccc(o1)c1cc(Cl)cc(c1)Cl |
| Number of orbitals | 541 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H19Cl2N3O5/c24-16-11-15(12-17(25)13-16)22-5-2-19(33-22)3-6-23(29)26-18-1-4-20(21(14-18)28(30)31)27-7-9-32-10-8-27/h1-6,11-14H,7-10H2,(H,26,29)/b6-3+ |
| Total Energy | -2338.05371 |
| Entropy | 3.159148D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2338.052766 |
| Standard InChI Key | InChIKey=GLUQXTDLFGKDJR-ZZXKWVIFSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C]([CH][CH][C]1N2CCOCC2)NC(=O)\C=C\c3oc(cc3)[C]4[CH][C](Cl)[CH][C](Cl)[CH]4 |
| SMILES | O=C(N[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])N1CCOCC1)/C=C/C1=[CH][CH]=C(O1)[C]1[CH][C]([CH][C]([CH]1)Cl)Cl |
| Gibbs energy | -2338.146956 |
| Thermal correction to Energy | 0.44986 |
| Thermal correction to Enthalpy | 0.450804 |
| Thermal correction to Gibbs energy | 0.356614 |
