| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1[O-])[N+](=O)[O-])[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](C3)c4ccc(cc4)OCC(C)C |
| Molar mass | 493.19748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.32852 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.565187 |
| InChI | InChI=1/C27H29N2O7/c1-4-35-24-12-18(10-22(27(24)32)29(33)34)20-13-25(31)28-21-9-17(11-23(30)26(20)21)16-5-7-19(8-6-16)36-14-15(2)3/h5-8,10,12,15,17,20H,4,9,11,13-14H2,1-3H3,(H,28,31)/t17-,20+/m1/s1/f/h28H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1671.625825 |
| Input SMILES | CCOc1cc(cc(c1[O-])[N+](=O)[O-])[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)OCC(C)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H29N2O7/c1-4-35-24-12-18(10-22(27(24)32)29(33)34)20-13-25(31)28-21-9-17(11-23(30)26(20)21)16-5-7-19(8-6-16)36-14-15(2)3/h5-8,10,12,15,17,20H,4,9,11,13-14H2,1-3H3,(H,28,31)/t17-,20+/m1/s1 |
| Total Energy | -1671.593982 |
| Entropy | 3.400470D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1671.593038 |
| Standard InChI Key | InChIKey=CLWRESYCEXIQIJ-XLIONFOSSA-N |
| Final Isomeric SMILES | CCOC1=CC(=C[C](N([O])[O])C1=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](C3)[C]4[CH][CH][C]([CH][CH]4)OCC(C)C |
| SMILES | CCOC1=[CH][C](=[CH][C]([C]1=O)[N]([O])[O])[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](C2)[C]1[CH][CH][C]([CH][CH]1)OCC(C)C |
| Gibbs energy | -1671.694423 |
| Thermal correction to Energy | 0.597031 |
| Thermal correction to Enthalpy | 0.597975 |
| Thermal correction to Gibbs energy | 0.49659 |
