| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccccc1)[C@@H](C(=O)NC(C)(C)C)N(C(=O)c2ccc(cc2)[N+](=O)[O-])C(C)(C)C |
| Molar mass | 439.24711 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53045 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.590425 |
| InChI | InChI=1/C25H33N3O4/c1-17(18-11-9-8-10-12-18)21(22(29)26-24(2,3)4)27(25(5,6)7)23(30)19-13-15-20(16-14-19)28(31)32/h8-17,21H,1-7H3,(H,26,29)/t17-,21-/m0/s1/f/h26H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1428.021476 |
| Input SMILES | C[C@H]([C@H](N(C(C)(C)C)C(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)NC(C)(C)C)c1ccccc1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C25H33N3O4/c1-17(18-11-9-8-10-12-18)21(22(29)26-24(2,3)4)27(25(5,6)7)23(30)19-13-15-20(16-14-19)28(31)32/h8-17,21H,1-7H3,(H,26,29)/t17-,21-/m0/s1 |
| Total Energy | -1427.991214 |
| Entropy | 3.135938D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1427.99027 |
| Standard InChI Key | InChIKey=SNUSXYAUGKTMOH-UWJYYQICSA-N |
| Final Isomeric SMILES | C[C@@H]([C]1[CH][CH][CH][CH][CH]1)[C@H](N(C(=O)[C]2[CH][CH][C]([CH][CH]2)N([O])[O])C(C)(C)C)C(=O)NC(C)(C)C |
| SMILES | C[C@@H]([C]1[CH][CH][CH][CH][CH]1)[C@H](N(C(C)(C)C)C(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C(=O)NC(C)(C)C |
| Gibbs energy | -1428.083768 |
| Thermal correction to Energy | 0.620686 |
| Thermal correction to Enthalpy | 0.62163 |
| Thermal correction to Gibbs energy | 0.528132 |
