| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1c(ccc(n1)Oc2cccc(c2)Br)N |
| Molar mass | 322.03169 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3925 |
| Number of basis functions | 330 |
| Zero Point Vibrational Energy | 0.288926 |
| InChI | InChI=1/C14H15BrN2O2/c1-9(2)18-14-12(16)6-7-13(17-14)19-11-5-3-4-10(15)8-11/h3-9H,16H2,1-2H3 |
| Number of occupied orbitals | 82 |
| Energy at 0K | -3367.114608 |
| Input SMILES | CC(Oc1nc(ccc1N)Oc1cccc(c1)Br)C |
| Number of orbitals | 330 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C14H15BrN2O2/c1-9(2)18-14-12(16)6-7-13(17-14)19-11-5-3-4-10(15)8-11/h3-9H,16H2,1-2H3 |
| Total Energy | -3367.097211 |
| Entropy | 2.290458D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3367.096267 |
| Standard InChI Key | InChIKey=FAEYSWJEALRPEY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)O[C]1[N][C]([CH][CH][C]1N)O[C]2[CH][CH][CH][C](Br)[CH]2 |
| SMILES | CC(O[C]1[N][C]([CH][CH][C]1N)O[C]1[CH][CH][CH][C]([CH]1)Br)C |
| Gibbs energy | -3367.164557 |
| Thermal correction to Energy | 0.306323 |
| Thermal correction to Enthalpy | 0.307267 |
| Thermal correction to Gibbs energy | 0.238977 |
