| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC/C=C/[C@@H](C(=O)NC(C)(C)C)N(c1ccccc1Cl)C(=O)c2cc(ccc2[O-])[N+](=O)[O-] |
| Molar mass | 472.16392 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.61153 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.515606 |
| InChI | InChI=1/C24H27ClN3O5/c1-5-6-7-12-20(22(30)26-24(2,3)4)27(19-11-9-8-10-18(19)25)23(31)17-15-16(28(32)33)13-14-21(17)29/h7-15,20H,5-6H2,1-4H3,(H,26,30)/b12-7+/t20-/m0/s1/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1921.128643 |
| Input SMILES | CCC/C=C/[C@H](N(C(=O)c1cc(ccc1[O-])[N+](=O)[O-])c1ccccc1Cl)C(=O)NC(C)(C)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H27ClN3O5/c1-5-6-7-12-20(22(30)26-24(2,3)4)27(19-11-9-8-10-18(19)25)23(31)17-15-16(28(32)33)13-14-21(17)29/h7-15,20H,5-6H2,1-4H3,(H,26,30)/b12-7+/t20-/m0/s1 |
| Total Energy | -1921.097574 |
| Entropy | 3.294785D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1921.09663 |
| Standard InChI Key | InChIKey=WZOIVOKGJHZXKV-BESKYLIDSA-N |
| Final Isomeric SMILES | CCC\C=C\[C@H](N([C]1[CH][CH][CH][CH][C]1Cl)C(=O)[C]2[CH][C](C=CC2=O)N([O])[O])C(=O)NC(C)(C)C |
| SMILES | CCC/C=C/[C@H](N([C]1[CH][CH][CH][CH][C]1Cl)C(=O)[C]1[CH][C]([CH]=[CH][C]1=O)[N]([O])[O])[C]([NH]C(C)(C)C)=O |
| Gibbs energy | -1921.194864 |
| Thermal correction to Energy | 0.546675 |
| Thermal correction to Enthalpy | 0.547619 |
| Thermal correction to Gibbs energy | 0.449385 |
