| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@@H]2C3=C(c4ccccc4O[C@@H]3c5ccc(c(c5)Br)F)Nc6n2nnn6 |
| Molar mass | 505.05496 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67249 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.403852 |
| InChI | InChI=1/C24H17BrFN5O2/c1-32-15-9-6-13(7-10-15)22-20-21(27-24-28-29-30-31(22)24)16-4-2-3-5-19(16)33-23(20)14-8-11-18(26)17(25)12-14/h2-12,22-23H,1H3,(H,27,28,30)/t22-,23-/m1/s1/f/h27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -4009.550947 |
| Input SMILES | COc1ccc(cc1)[C@H]1n2nnnc2NC2=C1[C@H](Oc1c2cccc1)c1ccc(c(c1)Br)F |
| Number of orbitals | 544 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H17BrFN5O2/c1-32-15-9-6-13(7-10-15)22-20-21(27-24-28-29-30-31(22)24)16-4-2-3-5-19(16)33-23(20)14-8-11-18(26)17(25)12-14/h2-12,22-23H,1H3,(H,27,28,30)/t22-,23-/m1/s1 |
| Total Energy | -4009.526297 |
| Entropy | 2.860842D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4009.525353 |
| Standard InChI Key | InChIKey=WISBNYHZCODGPT-DHIUTWEWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]2N3[N][N][N][C]3NC4=C2[C@H](O[C]5[CH][CH][CH][CH][C]45)[C]6[CH][CH][C](F)[C](Br)[CH]6 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]1[N@]2[N][N][N][C]2NC2=C1[C@H](O[C]1[C]2[CH][CH][CH][CH]1)[C]1[CH][CH][C]([C]([CH]1)Br)F |
| Gibbs energy | -4009.610649 |
| Thermal correction to Energy | 0.428502 |
| Thermal correction to Enthalpy | 0.429446 |
| Thermal correction to Gibbs energy | 0.34415 |
