| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(nc(nc2N3CCC[NH2+]CC3)CCC(C)C)n(n1)c4ccc(cc4)F |
| Molar mass | 397.2516 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.21317 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.546256 |
| InChI | InChI=1/C22H30FN6/c1-15(2)5-10-19-25-21(28-13-4-11-24-12-14-28)20-16(3)27-29(22(20)26-19)18-8-6-17(23)7-9-18/h6-9,15H,4-5,10-14,24H2,1-3H3 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1275.941152 |
| Input SMILES | CC(CCc1nc(N2CC[NH2+]CCC2)c2c(n1)n(nc2C)c1ccc(cc1)F)C |
| Number of orbitals | 495 |
| Number of virtual orbitals | 389 |
| Standard InChI | InChI=1S/C22H30FN6/c1-15(2)5-10-19-25-21(28-13-4-11-24-12-14-28)20-16(3)27-29(22(20)26-19)18-8-6-17(23)7-9-18/h6-9,15H,4-5,10-14,24H2,1-3H3 |
| Total Energy | -1275.915385 |
| Entropy | 2.894382D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1275.914441 |
| Standard InChI Key | InChIKey=AGWADLYYOIDDQH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CC[C]1[N][C]([C]2[C]([N]1)N(N=C2C)[C]3[CH][CH][C](F)[CH][CH]3)N4CCC[NH2]CC4 |
| SMILES | CC(CC[C]1[N][C]([C]2[C]([N]1)[N@]([N]=[C]2C)[C]1[CH][CH][C]([CH][CH]1)F)[N@@]1CC[NH2]CCC1)C |
| Gibbs energy | -1276.000737 |
| Thermal correction to Energy | 0.572023 |
| Thermal correction to Enthalpy | 0.572967 |
| Thermal correction to Gibbs energy | 0.486671 |
