| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(c(c4)Cl)Cl |
| Molar mass | 490.16642 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.49318 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.567251 |
| InChI | InChI=1/C25H30Cl2N3O3/c1-2-33-22-6-4-3-5-18(22)14-29-23(31)19-15-30(16-25(19)9-11-28-12-10-25)24(32)17-7-8-20(26)21(27)13-17/h3-8,13,19H,2,9-12,14-16,28H2,1H3,(H,29,31)/t19-/m0/s1/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2270.33913 |
| Input SMILES | CCOc1ccccc1CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)Cl)Cl |
| Number of orbitals | 563 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H30Cl2N3O3/c1-2-33-22-6-4-3-5-18(22)14-29-23(31)19-15-30(16-25(19)9-11-28-12-10-25)24(32)17-7-8-20(26)21(27)13-17/h3-8,13,19H,2,9-12,14-16,28H2,1H3,(H,29,31)/t19-/m0/s1 |
| Total Energy | -2270.310333 |
| Entropy | 3.126212D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2270.309389 |
| Standard InChI Key | InChIKey=ZJYXSRGZAKZLSS-IBGZPJMESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][CH][C](Cl)[C](Cl)[CH]4 |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1CNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2270.402597 |
| Thermal correction to Energy | 0.596047 |
| Thermal correction to Enthalpy | 0.596992 |
| Thermal correction to Gibbs energy | 0.503783 |
