| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)c2cnccn2 |
| Molar mass | 319.07237 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12909 |
| Number of basis functions | 362 |
| Zero Point Vibrational Energy | 0.297425 |
| InChI | InChI=1/C15H14ClN3O3/c1-22-14(20)8-12(10-4-2-3-5-11(10)16)19-15(21)13-9-17-6-7-18-13/h2-7,9,12H,8H2,1H3,(H,19,21)/t12-/m0/s1/f/h19H |
| Number of occupied orbitals | 83 |
| Energy at 0K | -1423.327188 |
| Input SMILES | COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)c1cnccn1 |
| Number of orbitals | 362 |
| Number of virtual orbitals | 279 |
| Standard InChI | InChI=1S/C15H14ClN3O3/c1-22-14(20)8-12(10-4-2-3-5-11(10)16)19-15(21)13-9-17-6-7-18-13/h2-7,9,12H,8H2,1H3,(H,19,21)/t12-/m0/s1 |
| Total Energy | -1423.30826 |
| Entropy | 2.403958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1423.307316 |
| Standard InChI Key | InChIKey=QBZHNGGKLOZFBV-LBPRGKRZSA-N |
| Final Isomeric SMILES | COC(=O)C[C@H](NC(=O)[C]1[CH][N][CH][CH][N]1)[C]2[CH][CH][CH][CH][C]2Cl |
| SMILES | COC(=O)C[C@@H]([C]1[CH][CH][CH][CH][C]1Cl)NC(=O)[C]1[CH][N][CH][CH][N]1 |
| Gibbs energy | -1423.37899 |
| Thermal correction to Energy | 0.316354 |
| Thermal correction to Enthalpy | 0.317298 |
| Thermal correction to Gibbs energy | 0.245624 |
