| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=CNN1c2ccc(cc2F)F)[C@@H](C)NC[C@@H]3[NH+]=c4ccc(cc4=[NH+]3)F |
| Molar mass | 389.18273 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.93256 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.435378 |
| InChI | InChI=1/C20H22F3N5/c1-11(24-10-20-26-17-5-3-14(22)8-18(17)27-20)15-9-25-28(12(15)2)19-6-4-13(21)7-16(19)23/h3-9,11-12,20,24-27H,10H2,1-2H3/t11-,12+,20-/m1/s1 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1339.596288 |
| Input SMILES | Fc1ccc(c(c1)F)N1NC=C([C@@H]1C)[C@H](NC[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)F)C |
| Number of orbitals | 464 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C20H22F3N5/c1-11(24-10-20-26-17-5-3-14(22)8-18(17)27-20)15-9-25-28(12(15)2)19-6-4-13(21)7-16(19)23/h3-9,11-12,20,24-27H,10H2,1-2H3/t11-,12+,20-/m1/s1 |
| Total Energy | -1339.573283 |
| Entropy | 2.673587D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1339.572339 |
| Standard InChI Key | InChIKey=RXLRJMLUVICSBX-XAAFQQQXSA-N |
| Final Isomeric SMILES | C[C@@H](NC[C@@H]1N[C]2C=CC(=C[C]2N1)F)C3=CNN([C]4[CH][CH][C](F)[CH][C]4F)[C@H]3C |
| SMILES | F[C]1[CH][CH][C]([C]([CH]1)F)[N@]1NC=C([C@@H]1C)[C@H](NC[C@H]1[NH][C]2[CH]=C(C=[CH][C]2[NH]1)F)C |
| Gibbs energy | -1339.652052 |
| Thermal correction to Energy | 0.458383 |
| Thermal correction to Enthalpy | 0.459327 |
| Thermal correction to Gibbs energy | 0.379615 |
