| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)C(=O)Nc1ccc(cc1Cl)Cl |
| Molar mass | 232.01702 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7906 |
| Number of basis functions | 238 |
| Zero Point Vibrational Energy | 0.195838 |
| InChI | InChI=1/C9H10Cl2N2O/c1-13(2)9(14)12-8-4-3-6(10)5-7(8)11/h3-5H,1-2H3,(H,12,14)/f/h12H |
| Number of occupied orbitals | 60 |
| Energy at 0K | -1449.181777 |
| Input SMILES | Clc1ccc(c(c1)Cl)NC(=O)N(C)C |
| Number of orbitals | 238 |
| Number of virtual orbitals | 178 |
| Standard InChI | InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-8-4-3-6(10)5-7(8)11/h3-5H,1-2H3,(H,12,14) |
| Total Energy | -1449.168008 |
| Entropy | 1.996680D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1449.167064 |
| Standard InChI Key | InChIKey=UZOKKCRCTNFCDX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(C)C(=O)N[C]1[CH][CH][C](Cl)[CH][C]1Cl |
| SMILES | O=C(N(C)C)N[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -1449.226595 |
| Thermal correction to Energy | 0.209608 |
| Thermal correction to Enthalpy | 0.210552 |
| Thermal correction to Gibbs energy | 0.15102 |
