| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3ccc(c(c3)Cl)Cl |
| Molar mass | 499.18789 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51849 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.599734 |
| InChI | InChI=1/C23H33Cl2N4O4/c1-22(2,3)33-21(32)28-11-10-27-19(30)16-13-29(14-23(16)6-8-26-9-7-23)20(31)15-4-5-17(24)18(25)12-15/h4-5,12,16H,6-11,13-14,26H2,1-3H3,(H,27,30)(H,28,32)/t16-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2325.660836 |
| Input SMILES | O=C(OC(C)(C)C)NCCNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)Cl)Cl |
| Number of orbitals | 569 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C23H33Cl2N4O4/c1-22(2,3)33-21(32)28-11-10-27-19(30)16-13-29(14-23(16)6-8-26-9-7-23)20(31)15-4-5-17(24)18(25)12-15/h4-5,12,16H,6-11,13-14,26H2,1-3H3,(H,27,30)(H,28,32)/t16-/m1/s1 |
| Total Energy | -2325.629172 |
| Entropy | 3.424350D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2325.628228 |
| Standard InChI Key | InChIKey=FPIPXOPNOANNPG-MRXNPFEDSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][CH][C](Cl)[C](Cl)[CH]3 |
| SMILES | O=C(OC(C)(C)C)NCC[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2325.730325 |
| Thermal correction to Energy | 0.631398 |
| Thermal correction to Enthalpy | 0.632342 |
| Thermal correction to Gibbs energy | 0.530244 |
