| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)N[C@H](C(Cl)(Cl)Cl)NCC=C |
| Molar mass | 320.025 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.97264 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.28219 |
| InChI | InChI=1/C13H15Cl3N2O/c1-3-8-17-12(13(14,15)16)18-11(19)10-6-4-9(2)5-7-10/h3-7,12,17H,1,8H2,2H3,(H,18,19)/t12-/m1/s1/f/h18H |
| Number of occupied orbitals | 83 |
| Energy at 0K | -2062.915612 |
| Input SMILES | C=CCN[C@@H](C(Cl)(Cl)Cl)NC(=O)c1ccc(cc1)C |
| Number of orbitals | 327 |
| Number of virtual orbitals | 244 |
| Standard InChI | InChI=1S/C13H15Cl3N2O/c1-3-8-17-12(13(14,15)16)18-11(19)10-6-4-9(2)5-7-10/h3-7,12,17H,1,8H2,2H3,(H,18,19)/t12-/m1/s1 |
| Total Energy | -2062.896295 |
| Entropy | 2.449539D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2062.895351 |
| Standard InChI Key | InChIKey=MBODHYNYAFGECV-GFCCVEGCSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C@@H](NCC=C)C(Cl)(Cl)Cl |
| SMILES | C=CCN[C@@H](C(Cl)(Cl)Cl)NC(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2062.968384 |
| Thermal correction to Energy | 0.301506 |
| Thermal correction to Enthalpy | 0.302451 |
| Thermal correction to Gibbs energy | 0.229417 |
