| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc(c(c3)Cl)Cl)c4ccccc4 |
| Molar mass | 530.18515 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66733 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.602969 |
| InChI | InChI=1/C27H32Cl2N4O3/c1-3-19(2)16-30-24(34)17-32-18-33(21-7-5-4-6-8-21)27(26(32)36)11-13-31(14-12-27)25(35)20-9-10-22(28)23(29)15-20/h4-10,15,19H,3,11-14,16-18H2,1-2H3,(H,30,34)/t19-/m0/s1/f/h30H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2401.871052 |
| Input SMILES | CC[C@@H](CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c1ccc(c(c1)Cl)Cl)c1ccccc1)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H32Cl2N4O3/c1-3-19(2)16-30-24(34)17-32-18-33(21-7-5-4-6-8-21)27(26(32)36)11-13-31(14-12-27)25(35)20-9-10-22(28)23(29)15-20/h4-10,15,19H,3,11-14,16-18H2,1-2H3,(H,30,34)/t19-/m0/s1 |
| Total Energy | -2401.83832 |
| Entropy | 3.565990D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2401.837376 |
| Standard InChI Key | InChIKey=XWKVNRJIELWXAH-IBGZPJMESA-N |
| Final Isomeric SMILES | CC[C@H](C)CNC(=O)CN1CN([C]2[CH][CH][CH][CH][CH]2)C3(CCN(CC3)C(=O)[C]4[CH][CH][C](Cl)[C](Cl)[CH]4)C1=O |
| SMILES | CC[C@@H](CNC(=O)CN1C[N@]([C@@]2(C1=O)CCN(CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2401.943696 |
| Thermal correction to Energy | 0.635702 |
| Thermal correction to Enthalpy | 0.636646 |
| Thermal correction to Gibbs energy | 0.530325 |
