| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n2c(n1)nc(n2)C(F)(F)F)C)CC(=O)NCC3(CCCCC3)[NH+]4CCCCC4 |
| Molar mass | 453.25897 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7457 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.588057 |
| InChI | InChI=1/C22H32F3N6O/c1-15-17(16(2)31-20(27-15)28-19(29-31)22(23,24)25)13-18(32)26-14-21(9-5-3-6-10-21)30-11-7-4-8-12-30/h30H,3-14H2,1-2H3,(H,26,32)/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1550.867516 |
| Input SMILES | O=C(Cc1c(C)nc2n(c1C)nc(n2)C(F)(F)F)NCC1(CCCCC1)[NH+]1CCCCC1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C22H32F3N6O/c1-15-17(16(2)31-20(27-15)28-19(29-31)22(23,24)25)13-18(32)26-14-21(9-5-3-6-10-21)30-11-7-4-8-12-30/h30H,3-14H2,1-2H3,(H,26,32) |
| Total Energy | -1550.839802 |
| Entropy | 3.027033D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1550.838857 |
| Standard InChI Key | InChIKey=CRRUTFMYAFKSFL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=N[C]2[N][C]([N]N2C(=C1CC(=O)NCC3(CCCCC3)[NH]4CCCCC4)C)C(F)(F)F |
| SMILES | O=C(C[C]1[C](=[N][C]2[N][C]([N]N2C=1C)C(F)(F)F)C)NCC1(CCCCC1)[NH]1CCCCC1 |
| Gibbs energy | -1550.929108 |
| Thermal correction to Energy | 0.615771 |
| Thermal correction to Enthalpy | 0.616715 |
| Thermal correction to Gibbs energy | 0.526464 |
