| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)CN([C@H](c2ccc(cc2)[N+](=O)[O-])C(=O)NC(C)(C)CC(C)(C)C)C(=O)CO |
| Molar mass | 459.23694 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33154 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.594468 |
| InChI | InChI=1/C24H33N3O6/c1-16-7-12-19(33-16)13-26(20(29)14-28)21(17-8-10-18(11-9-17)27(31)32)22(30)25-24(5,6)15-23(2,3)4/h7-12,21,28H,13-15H2,1-6H3,(H,25,30)/t21-/m1/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1539.844641 |
| Input SMILES | OCC(=O)N([C@H](c1ccc(cc1)[N+](=O)[O-])C(=O)NC(CC(C)(C)C)(C)C)Cc1ccc(o1)C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C24H33N3O6/c1-16-7-12-19(33-16)13-26(20(29)14-28)21(17-8-10-18(11-9-17)27(31)32)22(30)25-24(5,6)15-23(2,3)4/h7-12,21,28H,13-15H2,1-6H3,(H,25,30)/t21-/m1/s1 |
| Total Energy | -1539.812288 |
| Entropy | 3.396881D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1539.811344 |
| Standard InChI Key | InChIKey=LAFIPKGATCKUBR-OAQYLSRUSA-N |
| Final Isomeric SMILES | Cc1oc(CN([C@H]([C]2[CH][CH][C]([CH][CH]2)N([O])[O])C(=O)NC(C)(C)CC(C)(C)C)C(=O)CO)cc1 |
| SMILES | OCC(=O)N([C@H]([C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])[C]([NH]C(CC(C)(C)C)(C)C)=O)CC1=[CH][CH]=C(O1)C |
| Gibbs energy | -1539.912622 |
| Thermal correction to Energy | 0.626821 |
| Thermal correction to Enthalpy | 0.627765 |
| Thermal correction to Gibbs energy | 0.526488 |
