| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](C2=C(N1)CC(CC2=O)(C)C)c3cc(ccc3Cl)[N+](=O)[O-])C(=O)OCc4ccc(cc4)OC |
| Molar mass | 510.15576 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03221 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.539581 |
| InChI | InChI=1/C27H29ClN2O6/c1-15-23(26(32)36-14-16-5-8-18(35-4)9-6-16)24(19-11-17(30(33)34)7-10-20(19)28)25-21(29-15)12-27(2,3)13-22(25)31/h5-11,24,29,33-34H,12-14H2,1-4H3/t24-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2055.077419 |
| Input SMILES | COc1ccc(cc1)COC(=O)C1=C(C)NC2=C([C@@H]1c1cc(ccc1Cl)[N+](=O)[O-])C(=O)CC(C2)(C)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C27H29ClN2O6/c1-15-23(26(32)36-14-16-5-8-18(35-4)9-6-16)24(19-11-17(30(33)34)7-10-20(19)28)25-21(29-15)12-27(2,3)13-22(25)31/h5-11,24,29,33-34H,12-14H2,1-4H3/t24-/m1/s1 |
| Total Energy | -2055.045781 |
| Entropy | 3.351199D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2055.044837 |
| Standard InChI Key | InChIKey=LPCAICNLMBONKY-XMMPIXPASA-N |
| Final Isomeric SMILES | COc1ccc(COC(=O)C2=C(C)NC3=C([C@@H]2c4cc(ccc4Cl)N(O)O)C(=O)CC(C)(C)C3)cc1 |
| SMILES | COc1ccc(cc1)COC(=O)C1=C(C)NC2=C([C@@H]1c1cc(ccc1Cl)N(O)O)C(=O)CC(C2)(C)C |
| Gibbs energy | -2055.144753 |
| Thermal correction to Energy | 0.571219 |
| Thermal correction to Enthalpy | 0.572163 |
| Thermal correction to Gibbs energy | 0.472246 |
