| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1cc(c(c(c1)Cl)N)Cl)OC[C@H]2CCCCO2 |
| Molar mass | 346.0851 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.13046 |
| Number of basis functions | 378 |
| Zero Point Vibrational Energy | 0.368645 |
| InChI | InChI=1/C15H20Cl2N2O3/c1-9(22-8-11-4-2-3-5-21-11)15(20)19-10-6-12(16)14(18)13(17)7-10/h6-7,9,11H,2-5,8,18H2,1H3,(H,19,20)/t9-,11-/m1/s1/f/h19H |
| Number of occupied orbitals | 91 |
| Energy at 0K | -1831.757363 |
| Input SMILES | O=C([C@H](OC[C@H]1CCCCO1)C)Nc1cc(Cl)c(c(c1)Cl)N |
| Number of orbitals | 378 |
| Number of virtual orbitals | 287 |
| Standard InChI | InChI=1S/C15H20Cl2N2O3/c1-9(22-8-11-4-2-3-5-21-11)15(20)19-10-6-12(16)14(18)13(17)7-10/h6-7,9,11H,2-5,8,18H2,1H3,(H,19,20)/t9-,11-/m1/s1 |
| Total Energy | -1831.736497 |
| Entropy | 2.544256D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1831.735553 |
| Standard InChI Key | InChIKey=ZPJSODZEZIAIAL-MWLCHTKSSA-N |
| Final Isomeric SMILES | C[C@@H](OC[C@H]1CCCCO1)C(=O)N[C]2[CH][C](Cl)[C](N)[C](Cl)[CH]2 |
| SMILES | O=C([C@H](OC[C@H]1CCCCO1)C)N[C]1[CH][C]([C]([C]([CH]1)Cl)N)Cl |
| Gibbs energy | -1831.81141 |
| Thermal correction to Energy | 0.389511 |
| Thermal correction to Enthalpy | 0.390456 |
| Thermal correction to Gibbs energy | 0.314599 |
