| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n[nH]1)O)[C@@H](c2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br)c4c(n[nH]c4O)C |
| Molar mass | 512.06953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.76229 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.447095 |
| InChI | InChI=1/C23H21BrN4O5/c1-11-18(21(29)27-25-11)20(19-12(2)26-28-22(19)30)13-7-8-16(17(10-13)32-3)33-23(31)14-5-4-6-15(24)9-14/h4-10,20H,1-3H3,(H2,25,27,29)(H2,26,28,30)/f/h25,28-30H/t20-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -4044.705296 |
| Input SMILES | COc1cc(ccc1OC(=O)c1cccc(c1)Br)[C@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O |
| Number of orbitals | 552 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H21BrN4O5/c1-11-18(21(29)27-25-11)20(19-12(2)26-28-22(19)30)13-7-8-16(17(10-13)32-3)33-23(31)14-5-4-6-15(24)9-14/h4-10,20H,1-3H3,(H2,25,27,29)(H2,26,28,30) |
| Total Energy | -4044.676086 |
| Entropy | 3.202281D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4044.675141 |
| Standard InChI Key | InChIKey=AMQUBVKPHACYEK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]2[CH][CH][CH][C](Br)[CH]2)[C@@H]([C]3[C](C)[N]N[C]3O)[C]4[C](C)N[N][C]4O |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]1[CH][CH][CH][C]([CH]1)Br)[C@H]([C]1[C](C)N[N][C]1O)[C]1[C](O)N[N][C]1C |
| Gibbs energy | -4044.770617 |
| Thermal correction to Energy | 0.476305 |
| Thermal correction to Enthalpy | 0.477249 |
| Thermal correction to Gibbs energy | 0.381774 |
