| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)N2CC[NH+](CC2)Cc3nc(nc(n3)Nc4ccc(cc4)Cl)N)F |
| Molar mass | 414.16092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09426 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.446744 |
| InChI | InChI=1/C20H22ClFN7/c21-14-5-7-15(8-6-14)24-20-26-18(25-19(23)27-20)13-28-9-11-29(12-10-28)17-4-2-1-3-16(17)22/h1-8,28H,9-13H2,(H3,23,24,25,26,27)/f/h24H,23H2 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1709.645879 |
| Input SMILES | Nc1nc(Nc2ccc(cc2)Cl)nc(n1)C[NH+]1CCN(CC1)c1ccccc1F |
| Number of orbitals | 483 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C20H22ClFN7/c21-14-5-7-15(8-6-14)24-20-26-18(25-19(23)27-20)13-28-9-11-29(12-10-28)17-4-2-1-3-16(17)22/h1-8,28H,9-13H2,(H3,23,24,25,26,27) |
| Total Energy | -1709.622593 |
| Entropy | 2.735636D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1709.621649 |
| Standard InChI Key | InChIKey=JGAHSXQMEKOUQT-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[N][C](C[NH]2CCN(CC2)[C]3[CH][CH][CH][CH][C]3F)[N][C]([N]1)N[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[NH][C]1[N][C]([N][C]([N]1)[NH2])C[NH]1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1709.703212 |
| Thermal correction to Energy | 0.47003 |
| Thermal correction to Enthalpy | 0.470974 |
| Thermal correction to Gibbs energy | 0.389412 |
