| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)Cc1ccccc1)c2)cc34 |
| Molar mass | 358.17936 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74841 |
| Number of basis functions | 449 |
| Zero Point Vibrational Energy | 0.433401 |
| InChI | InChI=1/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1/f/h26H |
| Number of occupied orbitals | 95 |
| Energy at 0K | -1138.11728 |
| Input SMILES | N[C@@H](Cc1ccccc1)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2 |
| Number of orbitals | 449 |
| Number of virtual orbitals | 354 |
| Standard InChI | InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1 |
| Total Energy | -1138.095182 |
| Entropy | 2.640517D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1138.094237 |
| Standard InChI Key | InChIKey=BPNUQXPIQBZCMR-IBGZPJMESA-N |
| Final Isomeric SMILES | CC1=NN[C]2[CH][CH][C]([CH][C]12)[C]3[CH][N][CH][C]([CH]3)OC[C@@H](N)C[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | N[C@@H](C[C]1[CH][CH][CH][CH][CH]1)CO[C]1[CH][N][CH][C]([CH]1)[C]1[CH][CH][C]2[C]([CH]1)[C](=[N][NH]2)C |
| Gibbs energy | -1138.172964 |
| Thermal correction to Energy | 0.455499 |
| Thermal correction to Enthalpy | 0.456443 |
| Thermal correction to Gibbs energy | 0.377717 |
