| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nc([nH+]1)C)N2CCN(CC2)C(=O)c3cc(nc4c3c(=O)[nH]n4C)C |
| Molar mass | 382.19915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78922 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.463897 |
| InChI | InChI=1/C19H24N7O2/c1-11-9-14(16-17(21-11)24(4)23-18(16)27)19(28)26-7-5-25(6-8-26)15-10-12(2)20-13(3)22-15/h9-10H,5-8H2,1-4H3,(H,20,22)(H,23,27)/f/h20,23H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1263.728494 |
| Input SMILES | Cc1[nH+]c(C)nc(c1)N1CCN(CC1)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C |
| Number of orbitals | 468 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C19H24N7O2/c1-11-9-14(16-17(21-11)24(4)23-18(16)27)19(28)26-7-5-25(6-8-26)15-10-12(2)20-13(3)22-15/h9-10H,5-8H2,1-4H3,(H,20,22)(H,23,27) |
| Total Energy | -1263.703609 |
| Entropy | 2.815093D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1263.702665 |
| Standard InChI Key | InChIKey=RYTMIYDLPWCQOW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([C]2[C]([N]1)N(C)NC2=O)C(=O)N3CCN(CC3)[C]4[N][C](C)NC(=C4)C |
| SMILES | CC1=[CH][C]([N][C](N1)C)[N@@]1CCN(CC1)C(=O)[C]1[CH][C]([N][C]2[C]1C(=O)NN2C)C |
| Gibbs energy | -1263.786597 |
| Thermal correction to Energy | 0.488782 |
| Thermal correction to Enthalpy | 0.489726 |
| Thermal correction to Gibbs energy | 0.405794 |
