| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1[N+](=O)[O-])C(=O)N2CCC[C@H]2C(=O)Nc3cc(ccc3Cl)Cl |
| Molar mass | 421.05961 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00908 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.368105 |
| InChI | InChI=1/C19H17Cl2N3O4/c1-11-9-12(4-7-16(11)24(27)28)19(26)23-8-2-3-17(23)18(25)22-15-10-13(20)5-6-14(15)21/h4-7,9-10,17H,2-3,8H2,1H3,(H,22,25)/t17-/m0/s1/f/h22H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2110.711867 |
| Input SMILES | O=C([C@@H]1CCCN1C(=O)c1ccc(c(c1)C)[N+](=O)[O-])Nc1cc(Cl)ccc1Cl |
| Number of orbitals | 462 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C19H17Cl2N3O4/c1-11-9-12(4-7-16(11)24(27)28)19(26)23-8-2-3-17(23)18(25)22-15-10-13(20)5-6-14(15)21/h4-7,9-10,17H,2-3,8H2,1H3,(H,22,25)/t17-/m0/s1 |
| Total Energy | -2110.688306 |
| Entropy | 2.768204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2110.687362 |
| Standard InChI Key | InChIKey=AYNVQGBVMYZENZ-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1N([O])[O])C(=O)N2CCC[C@H]2C(=O)N[C]3[CH][C](Cl)[CH][CH][C]3Cl |
| SMILES | O=C([C@@H]1CCCN1C(=O)[C]1[CH][CH][C]([C]([CH]1)C)[N]([O])[O])N[C]1[CH][C]([CH][CH][C]1Cl)Cl |
| Gibbs energy | -2110.769896 |
| Thermal correction to Energy | 0.391665 |
| Thermal correction to Enthalpy | 0.392609 |
| Thermal correction to Gibbs energy | 0.310076 |
