| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1([C@@](N(C(=O)O1)N2C(=O)O[C@@]([C@@]2(C)O)(C)Cc3ccccc3)(C)O)Cc4ccccc4 |
| Molar mass | 440.19474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.67387 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.532224 |
| InChI | InChI=1/C24H28N2O6/c1-21(15-17-11-7-5-8-12-17)23(3,29)25(19(27)31-21)26-20(28)32-22(2,24(26,4)30)16-18-13-9-6-10-14-18/h5-14,29-30H,15-16H2,1-4H3/t21-,22+,23-,24-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1482.736299 |
| Input SMILES | O=C1O[C@]([C@@](N1N1C(=O)O[C@@]([C@@]1(C)O)(C)Cc1ccccc1)(C)O)(C)Cc1ccccc1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H28N2O6/c1-21(15-17-11-7-5-8-12-17)23(3,29)25(19(27)31-21)26-20(28)32-22(2,24(26,4)30)16-18-13-9-6-10-14-18/h5-14,29-30H,15-16H2,1-4H3/t21-,22+,23-,24-/m1/s1 |
| Total Energy | -1482.709473 |
| Entropy | 2.876069D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1482.708529 |
| Standard InChI Key | InChIKey=DQGRJAZMPUBWTA-UEQSERJNSA-N |
| Final Isomeric SMILES | C[C@]1(O)N(N2C(=O)O[C@](C)(C[C]3[CH][CH][CH][CH][CH]3)[C@@]2(C)O)C(=O)O[C@@]1(C)C[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C1O[C@]([C@@](N1N1C(=O)O[C@@]([C@@]1(C)O)(C)C[C]1[CH][CH][CH][CH][CH]1)(C)O)(C)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1482.794279 |
| Thermal correction to Energy | 0.55905 |
| Thermal correction to Enthalpy | 0.559994 |
| Thermal correction to Gibbs energy | 0.474244 |
