| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)[C@@]1(CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])/CC[C@@]34C)C)O |
| Molar mass | 459.24951 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74814 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.625492 |
| InChI | InChI=1/C25H35N2O6/c1-15(28)25(32)11-8-20-18-5-4-16-12-17(27-33-14-21(29)26-13-22(30)31)6-9-23(16,2)19(18)7-10-24(20,25)3/h12,18-20,32H,4-11,13-14H2,1-3H3,(H,26,29)/b27-17+/t18-,19-,20-,23-,24+,25-/m1/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1524.502608 |
| Input SMILES | O=C(NCC(=O)[O-])CO/N=C/1\CC[C@@]2(C(=C1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@]2(O)C(=O)C)C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C25H35N2O6/c1-15(28)25(32)11-8-20-18-5-4-16-12-17(27-33-14-21(29)26-13-22(30)31)6-9-23(16,2)19(18)7-10-24(20,25)3/h12,18-20,32H,4-11,13-14H2,1-3H3,(H,26,29)/b27-17+/t18-,19-,20-,23-,24+,25-/m1/s1 |
| Total Energy | -1524.472469 |
| Entropy | 3.195807D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1524.471525 |
| Standard InChI Key | InChIKey=CCYYDDBNOVTZJQ-NTHZSJSYSA-N |
| Final Isomeric SMILES | CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C\C(CC[C@@]4(C)[C@@H]3CC[C@]12C)=N\OCC(=O)NCC([O])=O |
| SMILES | CC(=O)[C@]1(O)CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CCC2=C/C(=N/OC[C]([NH]C[C]([O])=O)=O)/CC[C@@]12C |
| Gibbs energy | -1524.566808 |
| Thermal correction to Energy | 0.655631 |
| Thermal correction to Enthalpy | 0.656575 |
| Thermal correction to Gibbs energy | 0.561292 |
