| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)[C@@]1(C[C@@H]([C@@H](N1C(=O)OCc2ccccc2)c3cnco3)C(=O)[O-])Cn4ccnc4 |
| Molar mass | 495.18797 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94243 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.542221 |
| InChI | InChI=1/C25H27N4O7/c1-24(2,3)36-22(32)25(14-28-10-9-26-15-28)11-18(21(30)31)20(19-12-27-16-35-19)29(25)23(33)34-13-17-7-5-4-6-8-17/h4-10,12,15-16,18,20H,11,13-14H2,1-3H3/t18-,20+,25+/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1703.797791 |
| Input SMILES | [O-]C(=O)[C@H]1C[C@@](N([C@H]1c1cnco1)C(=O)OCc1ccccc1)(Cn1cncc1)C(=O)OC(C)(C)C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C25H27N4O7/c1-24(2,3)36-22(32)25(14-28-10-9-26-15-28)11-18(21(30)31)20(19-12-27-16-35-19)29(25)23(33)34-13-17-7-5-4-6-8-17/h4-10,12,15-16,18,20H,11,13-14H2,1-3H3/t18-,20+,25+/m0/s1 |
| Total Energy | -1703.766595 |
| Entropy | 3.345564D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1703.765651 |
| Standard InChI Key | InChIKey=LTZOEZHPJWKFPG-DMJCMNNJSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)[C@@]1(C[C@H]([C]([O])[O])[C@@H](N1C(=O)OC[C]2[CH][CH][CH][CH][CH]2)c3ocnc3)CN4[CH][N]C=C4 |
| SMILES | O=C([C@]1(C[N]2[CH][N][CH]=C2)C[C@@H]([C@@H]([N]1[C](=O)OC[C]1[CH][CH][CH][CH][CH]1)C1=[CH][N]=CO1)[C]([O])[O])OC(C)(C)C |
| Gibbs energy | -1703.865399 |
| Thermal correction to Energy | 0.573418 |
| Thermal correction to Enthalpy | 0.574362 |
| Thermal correction to Gibbs energy | 0.474614 |
