| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])[NH3+] |
| Molar mass | 269.16137 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.45456 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.372579 |
| InChI | InChI=1/C12H21N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10,14-15H,3-4H2,1-2,13H3,(H,16,17)/t9-,10+/m1/s1/f/h16H |
| Number of occupied orbitals | 72 |
| Energy at 0K | -908.490756 |
| Input SMILES | [NH3+][C@@H](C(=O)N[C@H](C(=O)[O-])Cc1[nH]c[nH+]c1)CC(C)C |
| Number of orbitals | 327 |
| Number of virtual orbitals | 255 |
| Standard InChI | InChI=1S/C12H21N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10,14-15H,3-4H2,1-2,13H3,(H,16,17)/t9-,10+/m1/s1 |
| Total Energy | -908.472574 |
| Entropy | 2.245916D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -908.47163 |
| Standard InChI Key | InChIKey=FGRMCAQSNCZBKJ-ZJUUUORDSA-N |
| Final Isomeric SMILES | CC(C)C[C@@H]([NH3])C(=O)N[C@@H](CC1=CN[CH]N1)[C]([O])[O] |
| SMILES | [NH3][C@@H](C(=O)N[C@H]([C]([O])[O])CC1=C[NH][CH][NH]1)CC(C)C |
| Gibbs energy | -908.538592 |
| Thermal correction to Energy | 0.390761 |
| Thermal correction to Enthalpy | 0.391705 |
| Thermal correction to Gibbs energy | 0.324743 |
