| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(=O)NNC(=O)c2c[nH]c3c2ccc(c3)Cl)O |
| Molar mass | 329.05672 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75712 |
| Number of basis functions | 373 |
| Zero Point Vibrational Energy | 0.28068 |
| InChI | InChI=1/C16H12ClN3O3/c17-9-5-6-10-12(8-18-13(10)7-9)16(23)20-19-15(22)11-3-1-2-4-14(11)21/h1-8,18,21H,(H,19,22)(H,20,23)/f/h19-20H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -1460.029162 |
| Input SMILES | Clc1ccc2c(c1)[nH]cc2C(=O)NNC(=O)c1ccccc1O |
| Number of orbitals | 373 |
| Number of virtual orbitals | 288 |
| Standard InChI | InChI=1S/C16H12ClN3O3/c17-9-5-6-10-12(8-18-13(10)7-9)16(23)20-19-15(22)11-3-1-2-4-14(11)21/h1-8,18,21H,(H,19,22)(H,20,23) |
| Total Energy | -1460.011112 |
| Entropy | 2.314204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1460.010168 |
| Standard InChI Key | InChIKey=UUJGVPATBIUSGK-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][C](NNC(=O)C1=CN[C]2[CH][C](Cl)[CH][CH][C]12)[C]3[CH][CH][CH][CH][C]3O |
| SMILES | O=C([C]1=CN[C]2[C]1[CH][CH][C]([CH]2)Cl)NN[C]([O])[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -1460.079166 |
| Thermal correction to Energy | 0.29873 |
| Thermal correction to Enthalpy | 0.299674 |
| Thermal correction to Gibbs energy | 0.230676 |
