| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@H]2[C@@H]3[C@@H](Oc4ccccc4C3=Nc5n2ncn5)c6cccc(c6)Br |
| Molar mass | 486.06914 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25344 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.426229 |
| InChI | InChI=1/C25H19BrN4O2/c1-31-18-11-9-15(10-12-18)23-21-22(29-25-27-14-28-30(23)25)19-7-2-3-8-20(19)32-24(21)16-5-4-6-17(26)13-16/h2-14,21,23-24H,1H3/t21-,23+,24+/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -3894.731871 |
| Input SMILES | COc1ccc(cc1)[C@@H]1n2ncnc2N=C2[C@H]1[C@@H](Oc1c2cccc1)c1cccc(c1)Br |
| Number of orbitals | 533 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C25H19BrN4O2/c1-31-18-11-9-15(10-12-18)23-21-22(29-25-27-14-28-30(23)25)19-7-2-3-8-20(19)32-24(21)16-5-4-6-17(26)13-16/h2-14,21,23-24H,1H3/t21-,23+,24+/m1/s1 |
| Total Energy | -3894.708377 |
| Entropy | 2.741942D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3894.707433 |
| Standard InChI Key | InChIKey=JBSPHSSTYMIUHW-NHTMILBNSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C@@H]3[C@@H](O[C]4[CH][CH][CH][CH][C]4C3=N[C]5[N][CH][N]N25)[C]6[CH][CH][CH][C](Br)[CH]6 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1[N@]2[N][CH][N][C]2N=C2[C@H]1[C@@H](O[C]1[C]2[CH][CH][CH][CH]1)[C]1[CH][CH][CH][C]([CH]1)Br |
| Gibbs energy | -3894.789184 |
| Thermal correction to Energy | 0.449722 |
| Thermal correction to Enthalpy | 0.450666 |
| Thermal correction to Gibbs energy | 0.368916 |
