| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1[C@@H]2C3=C(c4ccccc4O[C@H]3c5cccc(c5)Br)Nc6n2nnn6 |
| Molar mass | 487.06439 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75821 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.412925 |
| InChI | InChI=1/C24H18BrN5O2/c1-31-18-11-4-3-10-17(18)22-20-21(26-24-27-28-29-30(22)24)16-9-2-5-12-19(16)32-23(20)14-7-6-8-15(25)13-14/h2-13,22-23H,1H3,(H,26,27,29)/t22-,23+/m1/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -3910.692517 |
| Input SMILES | COc1ccccc1[C@@H]1C2=C(Nc3n1nnn3)c1c(O[C@H]2c2cccc(c2)Br)cccc1 |
| Number of orbitals | 531 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C24H18BrN5O2/c1-31-18-11-4-3-10-17(18)22-20-21(26-24-27-28-29-30(22)24)16-9-2-5-12-19(16)32-23(20)14-7-6-8-15(25)13-14/h2-13,22-23H,1H3,(H,26,27,29)/t22-,23+/m1/s1 |
| Total Energy | -3910.668908 |
| Entropy | 2.736710D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3910.667963 |
| Standard InChI Key | InChIKey=ZSCHOQKDTLGVKM-PKTZIBPZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]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][CH][C](Br)[CH]6 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]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][CH][C]([CH]1)Br |
| Gibbs energy | -3910.749558 |
| Thermal correction to Energy | 0.436535 |
| Thermal correction to Enthalpy | 0.437479 |
| Thermal correction to Gibbs energy | 0.355885 |
