| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc2c(c1)[nH]c(=O)[nH]2)[NH2+]Cc3c[nH]nc3 |
| Molar mass | 258.13549 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30651 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.314854 |
| InChI | InChI=1/C13H16N5O/c1-8(14-5-9-6-15-16-7-9)10-2-3-11-12(4-10)18-13(19)17-11/h2-4,6-8H,5,14H2,1H3,(H,15,16)(H2,17,18,19)/t8-/m1/s1/f/h15,17-18H |
| Number of occupied orbitals | 68 |
| Energy at 0K | -848.201774 |
| Input SMILES | O=c1[nH]c2c([nH]1)cc(cc2)[C@H]([NH2+]Cc1c[nH]nc1)C |
| Number of orbitals | 317 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C13H16N5O/c1-8(14-5-9-6-15-16-7-9)10-2-3-11-12(4-10)18-13(19)17-11/h2-4,6-8H,5,14H2,1H3,(H,15,16)(H2,17,18,19)/t8-/m1/s1 |
| Total Energy | -848.186219 |
| Entropy | 2.096260D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -848.185275 |
| Standard InChI Key | InChIKey=QTOGEHSFIGIXGE-MRVPVSSYSA-N |
| Final Isomeric SMILES | C[C@@H]([NH2]C[C]1[CH][N]N[CH]1)[C]2[CH][CH][C]3NC(=O)N[C]3[CH]2 |
| SMILES | O=C1N[C]2[C]([CH][C]([CH][CH]2)[C@H]([NH2]C[C]2[CH][NH][N][CH]2)C)N1 |
| Gibbs energy | -848.247775 |
| Thermal correction to Energy | 0.330409 |
| Thermal correction to Enthalpy | 0.331353 |
| Thermal correction to Gibbs energy | 0.268853 |
