| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc(cc1)Cl)NC(=O)C(C)(C)/C(=N/O)/N |
| Molar mass | 283.10875 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.3321 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.326652 |
| InChI | InChI=1/C13H18ClN3O2/c1-8(9-4-6-10(14)7-5-9)16-12(18)13(2,3)11(15)17-19/h4-8,19H,1-3H3,(H2,15,17)(H,16,18)/t8-/m1/s1/f/h16H,15H2/b17-11- |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1274.961074 |
| Input SMILES | C[C@H](c1ccc(cc1)Cl)NC(=O)C(/C(=N/O)/N)(C)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 250 |
| Standard InChI | InChI=1S/C13H18ClN3O2/c1-8(9-4-6-10(14)7-5-9)16-12(18)13(2,3)11(15)17-19/h4-8,19H,1-3H3,(H2,15,17)(H,16,18)/t8-/m1/s1 |
| Total Energy | -1274.942432 |
| Entropy | 2.305182D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1274.941488 |
| Standard InChI Key | InChIKey=OLYIADZELGTQPS-MRVPVSSYSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)C(C)(C)\C(N)=N\O)[C]1[CH][CH][C](Cl)[CH][CH]1 |
| SMILES | C[C@H]([C]1[CH][CH][C]([CH][CH]1)Cl)[NH][C](=O)C(/C(=N/O)/N)(C)C |
| Gibbs energy | -1275.010217 |
| Thermal correction to Energy | 0.345295 |
| Thermal correction to Enthalpy | 0.346239 |
| Thermal correction to Gibbs energy | 0.277509 |
