| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(CC(=O)Nc1cc(nn1C(C)(C)C)C(C)(C)C)C(=O)Nc2ccc(cc2Cl)Cl |
| Molar mass | 481.20113 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.15222 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.584456 |
| InChI | InChI=1/C23H33Cl2N5O2/c1-8-11-29(21(32)26-17-10-9-15(24)12-16(17)25)14-20(31)27-19-13-18(22(2,3)4)28-30(19)23(5,6)7/h9-10,12-13H,8,11,14H2,1-7H3,(H,26,32)(H,27,31)/f/h26-27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2230.564133 |
| Input SMILES | CCCN(C(=O)Nc1ccc(cc1Cl)Cl)CC(=O)Nc1cc(nn1C(C)(C)C)C(C)(C)C |
| Number of orbitals | 554 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C23H33Cl2N5O2/c1-8-11-29(21(32)26-17-10-9-15(24)12-16(17)25)14-20(31)27-19-13-18(22(2,3)4)28-30(19)23(5,6)7/h9-10,12-13H,8,11,14H2,1-7H3,(H,26,32)(H,27,31) |
| Total Energy | -2230.531609 |
| Entropy | 3.449271D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2230.530665 |
| Standard InChI Key | InChIKey=SUGQGWNFASBQGY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN(CC(=O)N[C]1[CH][C]([N]N1C(C)(C)C)C(C)(C)C)C(=O)N[C]2[CH][CH][C](Cl)[CH][C]2Cl |
| SMILES | CCCN(C(=O)N[C]1[CH][CH][C]([CH][C]1Cl)Cl)CC(=O)N[C]1[CH][C]([N][N]1C(C)(C)C)C(C)(C)C |
| Gibbs energy | -2230.633505 |
| Thermal correction to Energy | 0.61698 |
| Thermal correction to Enthalpy | 0.617924 |
| Thermal correction to Gibbs energy | 0.515084 |
