| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CCOCCNC(=O)CN1C(=O)[C@](NC1=O)(C)c2ccc(cc2Cl)Cl |
| Molar mass | 429.12221 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.19904 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.462801 |
| InChI | InChI=1/C19H25Cl2N3O4/c1-12(2)6-8-28-9-7-22-16(25)11-24-17(26)19(3,23-18(24)27)14-5-4-13(20)10-15(14)21/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,25)(H,23,27)/t19-/m0/s1/f/h22-23H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2115.41561 |
| Input SMILES | CC(CCOCCNC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1Cl)Cl)C |
| Number of orbitals | 478 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C19H25Cl2N3O4/c1-12(2)6-8-28-9-7-22-16(25)11-24-17(26)19(3,23-18(24)27)14-5-4-13(20)10-15(14)21/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,25)(H,23,27)/t19-/m0/s1 |
| Total Energy | -2115.387805 |
| Entropy | 3.174073D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2115.386861 |
| Standard InChI Key | InChIKey=NOURQOYKIYTJNF-IBGZPJMESA-N |
| Final Isomeric SMILES | CC(C)CCOCCNC(=O)CN1C(=O)N[C@@](C)([C]2[CH][CH][C](Cl)[CH][C]2Cl)C1=O |
| SMILES | CC(CCOCCNC(=O)CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]([CH][C]1Cl)Cl)C |
| Gibbs energy | -2115.481496 |
| Thermal correction to Energy | 0.490606 |
| Thermal correction to Enthalpy | 0.49155 |
| Thermal correction to Gibbs energy | 0.396914 |
