| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)Nc3cc(ccc3Cl)[N+](=O)[O-] |
| Molar mass | 466.12553 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78515 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.466329 |
| InChI | InChI=1/C20H23ClN4O7/c1-11-5-3-4-8-20(11)18(28)24(19(29)23-20)10-16(26)32-12(2)17(27)22-15-9-13(25(30)31)6-7-14(15)21/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,22,27)(H,23,29)/t11-,12-,20-/m0/s1/f/h22-23H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1971.604614 |
| Input SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)CCCC[C@@H]2C)O[C@H](C(=O)Nc1cc(ccc1Cl)[N+](=O)[O-])C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C20H23ClN4O7/c1-11-5-3-4-8-20(11)18(28)24(19(29)23-20)10-16(26)32-12(2)17(27)22-15-9-13(25(30)31)6-7-14(15)21/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,22,27)(H,23,29)/t11-,12-,20-/m0/s1 |
| Total Energy | -1971.576038 |
| Entropy | 3.203958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1971.575093 |
| Standard InChI Key | InChIKey=CGHHVMQXWYFDOB-PVUDRZGPSA-N |
| Final Isomeric SMILES | C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)O[C@@H](C)C(=O)N[C]3[CH][C]([CH][CH][C]3Cl)N([O])[O])C2=O |
| SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)CCCC[C@@H]2C)O[C@H](C(=O)N[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O])C |
| Gibbs energy | -1971.670619 |
| Thermal correction to Energy | 0.494905 |
| Thermal correction to Enthalpy | 0.49585 |
| Thermal correction to Gibbs energy | 0.400324 |
