| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1c2ccccc2[C@@H](CC1=O)[NH2+]Cc3cc[nH]n3 |
| Molar mass | 257.14024 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57835 |
| Number of basis functions | 319 |
| Zero Point Vibrational Energy | 0.328606 |
| InChI | InChI=1/C14H17N4O/c1-18-13-5-3-2-4-11(13)12(8-14(18)19)15-9-10-6-7-16-17-10/h2-7,12H,8-9,15H2,1H3,(H,16,17)/t12-/m1/s1/f/h16H |
| Number of occupied orbitals | 68 |
| Energy at 0K | -832.185012 |
| Input SMILES | CN1C(=O)C[C@H](c2c1cccc2)[NH2+]Cc1cc[nH]n1 |
| Number of orbitals | 319 |
| Number of virtual orbitals | 251 |
| Standard InChI | InChI=1S/C14H17N4O/c1-18-13-5-3-2-4-11(13)12(8-14(18)19)15-9-10-6-7-16-17-10/h2-7,12H,8-9,15H2,1H3,(H,16,17)/t12-/m1/s1 |
| Total Energy | -832.169837 |
| Entropy | 2.045682D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -832.168893 |
| Standard InChI Key | InChIKey=BWWHOUKFHCLCDT-GFCCVEGCSA-N |
| Final Isomeric SMILES | CN1[C]2[CH][CH][CH][CH][C]2[C@@H](CC1=O)[NH2]C[C]3[CH][CH]N[N]3 |
| SMILES | CN1C(=O)C[C@H]([C]2[C]1[CH][CH][CH][CH]2)[NH2]C[C]1[CH][CH][NH][N]1 |
| Gibbs energy | -832.229885 |
| Thermal correction to Energy | 0.34378 |
| Thermal correction to Enthalpy | 0.344725 |
| Thermal correction to Gibbs energy | 0.283733 |
