| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+](CC(=O)Nc1ccccc1N2CCCC2=O)CC(=O)Nc3ccc(cc3Cl)Cl |
| Molar mass | 477.14602 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.83223 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.519356 |
| InChI | InChI=1/C23H27Cl2N4O3/c1-2-11-28(14-21(30)26-18-10-9-16(24)13-17(18)25)15-22(31)27-19-6-3-4-7-20(19)29-12-5-8-23(29)32/h3-4,6-7,9-10,13,28H,2,5,8,11-12,14-15H2,1H3,(H,26,30)(H,27,31)/f/h26-27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2247.390482 |
| Input SMILES | CCC[NH+](CC(=O)Nc1ccccc1N1CCCC1=O)CC(=O)Nc1ccc(cc1Cl)Cl |
| Number of orbitals | 542 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H27Cl2N4O3/c1-2-11-28(14-21(30)26-18-10-9-16(24)13-17(18)25)15-22(31)27-19-6-3-4-7-20(19)29-12-5-8-23(29)32/h3-4,6-7,9-10,13,28H,2,5,8,11-12,14-15H2,1H3,(H,26,30)(H,27,31) |
| Total Energy | -2247.361422 |
| Entropy | 3.204997D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2247.360478 |
| Standard InChI Key | InChIKey=UOLXXUCNVVJFFU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[NH](CC(=O)N[C]1[CH][CH][C](Cl)[CH][C]1Cl)CC(=O)N[C]2[CH][CH][CH][CH][C]2N3CCCC3=O |
| SMILES | CCC[NH](CC(=O)N[C]1[CH][CH][CH][CH][C]1N1CCCC1=O)CC(=O)N[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2247.456035 |
| Thermal correction to Energy | 0.548416 |
| Thermal correction to Enthalpy | 0.54936 |
| Thermal correction to Gibbs energy | 0.453802 |
