| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c3c(cc(c(=O)[nH]3)C[NH2+]Cc4ccccc4Cl)c(n2)c5ccc(cc5)F |
| Molar mass | 459.13879 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14976 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.458266 |
| InChI | InChI=1/C26H21ClFN4O/c27-23-9-5-4-6-18(23)15-29-16-19-14-22-24(17-10-12-20(28)13-11-17)31-32(25(22)30-26(19)33)21-7-2-1-3-8-21/h1-14H,15-16,29H2,(H,30,33)/f/h30H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1847.751133 |
| Input SMILES | Fc1ccc(cc1)c1nn(c2c1cc(C[NH2+]Cc1ccccc1Cl)c(=O)[nH]2)c1ccccc1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C26H21ClFN4O/c27-23-9-5-4-6-18(23)15-29-16-19-14-22-24(17-10-12-20(28)13-11-17)31-32(25(22)30-26(19)33)21-7-2-1-3-8-21/h1-14H,15-16,29H2,(H,30,33) |
| Total Energy | -1847.725975 |
| Entropy | 2.887506D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1847.725031 |
| Standard InChI Key | InChIKey=BGPHIRFZDVBCCZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]2[N]N([C]3[CH][CH][CH][CH][CH]3)[C]4NC(=O)C(=C[C]24)C[NH2]C[C]5[CH][CH][CH][CH][C]5Cl |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]1[N][N@@]([C]2[C]1[CH]=[C]([C](=O)N2)C[NH2]C[C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1847.811122 |
| Thermal correction to Energy | 0.483424 |
| Thermal correction to Enthalpy | 0.484368 |
| Thermal correction to Gibbs energy | 0.398277 |
