| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)c2coc(n2)[C@H](CO)[NH3+] |
| Molar mass | 406.17266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25589 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.466738 |
| InChI | InChI=1/C18H24N5O6/c1-10(2)7-14(16(25)20-11-3-5-12(6-4-11)23(27)28)21-17(26)15-9-29-18(22-15)13(19)8-24/h3-6,9-10,13-14,24H,7-8H2,1-2,19H3,(H,20,25)(H,21,26)/t13-,14-/m0/s1/f/h20-21H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1416.24446 |
| Input SMILES | OC[C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(C)C)[NH3+] |
| Number of orbitals | 483 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C18H24N5O6/c1-10(2)7-14(16(25)20-11-3-5-12(6-4-11)23(27)28)21-17(26)15-9-29-18(22-15)13(19)8-24/h3-6,9-10,13-14,24H,7-8H2,1-2,19H3,(H,20,25)(H,21,26)/t13-,14-/m0/s1 |
| Total Energy | -1416.217149 |
| Entropy | 3.089619D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1416.216205 |
| Standard InChI Key | InChIKey=DGUNSGGCQLZEOT-KBPBESRZSA-N |
| Final Isomeric SMILES | CC(C)C[C@H](NC(=O)c1coc(n1)[C@@H]([NH3])CO)C(=O)N[C]2[CH][CH][C]([CH][CH]2)N([O])[O] |
| SMILES | OC[C@@H](c1occ(n1)[C]([NH][C@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])CC(C)C)=O)[NH3] |
| Gibbs energy | -1416.308322 |
| Thermal correction to Energy | 0.494049 |
| Thermal correction to Enthalpy | 0.494993 |
| Thermal correction to Gibbs energy | 0.402876 |
